Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZ EMODE2_OPT.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4421 0.00261 -0.30626 H -1.80315 0.00159 -1.31989 H -0.90427 -1.27571 1.31129 H -1.36257 -2.12873 -0.21863 C -1.07093 -1.20883 0.25335 C -1.08035 1.20738 0.25376 H -1.35942 2.12975 -0.22057 H -0.89568 1.27445 1.30825 C 1.44231 0.00166 0.30603 H 1.80473 0.00034 1.31917 H 0.89497 1.27414 -1.30775 H 1.36251 2.12885 0.22005 C 1.08092 1.20681 -0.2535 C 1.06994 -1.20946 -0.25326 H 1.36156 -2.12949 0.21847 H 0.90261 -1.27622 -1.31109 Add virtual bond connecting atoms C13 and C6 Dist= 4.20D+00. Add virtual bond connecting atoms C14 and C5 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 13 D B 5 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,5) 1.3851 estimate D2E/DX2 ! ! R3 R(1,6) 1.3769 estimate D2E/DX2 ! ! R4 R(3,5) 1.0731 estimate D2E/DX2 ! ! R5 R(4,5) 1.0743 estimate D2E/DX2 ! ! R6 R(5,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0741 estimate D2E/DX2 ! ! R8 R(6,8) 1.0726 estimate D2E/DX2 ! ! R9 R(6,13) 2.22 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,13) 1.377 estimate D2E/DX2 ! ! R12 R(9,14) 1.385 estimate D2E/DX2 ! ! R13 R(11,13) 1.0726 estimate D2E/DX2 ! ! R14 R(12,13) 1.0741 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0731 estimate D2E/DX2 ! ! A1 A(2,1,5) 118.0136 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1719 estimate D2E/DX2 ! ! A3 A(5,1,6) 122.0418 estimate D2E/DX2 ! ! A4 A(1,5,3) 119.6335 estimate D2E/DX2 ! ! A5 A(1,5,4) 119.9135 estimate D2E/DX2 ! ! A6 A(1,5,14) 99.6706 estimate D2E/DX2 ! ! A7 A(3,5,4) 114.9581 estimate D2E/DX2 ! ! A8 A(3,5,14) 94.3511 estimate D2E/DX2 ! ! A9 A(4,5,14) 99.3672 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.2328 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.9853 estimate D2E/DX2 ! ! A12 A(1,6,13) 99.3588 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.1618 estimate D2E/DX2 ! ! A14 A(7,6,13) 98.7578 estimate D2E/DX2 ! ! A15 A(8,6,13) 93.2691 estimate D2E/DX2 ! ! A16 A(10,9,13) 118.169 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0151 estimate D2E/DX2 ! ! A18 A(13,9,14) 122.0509 estimate D2E/DX2 ! ! A19 A(6,13,9) 99.3745 estimate D2E/DX2 ! ! A20 A(6,13,11) 93.1985 estimate D2E/DX2 ! ! A21 A(6,13,12) 98.8746 estimate D2E/DX2 ! ! A22 A(9,13,11) 119.9877 estimate D2E/DX2 ! ! A23 A(9,13,12) 120.2223 estimate D2E/DX2 ! ! A24 A(11,13,12) 115.143 estimate D2E/DX2 ! ! A25 A(5,14,9) 99.6943 estimate D2E/DX2 ! ! A26 A(5,14,15) 99.3979 estimate D2E/DX2 ! ! A27 A(5,14,16) 94.3173 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.9067 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.6308 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9575 estimate D2E/DX2 ! ! D1 D(2,1,5,3) -167.2897 estimate D2E/DX2 ! ! D2 D(2,1,5,4) -14.7483 estimate D2E/DX2 ! ! D3 D(2,1,5,14) 92.0213 estimate D2E/DX2 ! ! D4 D(6,1,5,3) 28.1603 estimate D2E/DX2 ! ! D5 D(6,1,5,4) -179.2983 estimate D2E/DX2 ! ! D6 D(6,1,5,14) -72.5287 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 13.6588 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 168.4047 estimate D2E/DX2 ! ! D9 D(2,1,6,13) -92.2825 estimate D2E/DX2 ! ! D10 D(5,1,6,7) 178.1854 estimate D2E/DX2 ! ! D11 D(5,1,6,8) -27.0687 estimate D2E/DX2 ! ! D12 D(5,1,6,13) 72.2441 estimate D2E/DX2 ! ! D13 D(1,5,14,9) 54.9607 estimate D2E/DX2 ! ! D14 D(1,5,14,15) 177.7103 estimate D2E/DX2 ! ! D15 D(1,5,14,16) -66.0966 estimate D2E/DX2 ! ! D16 D(3,5,14,9) -66.1031 estimate D2E/DX2 ! ! D17 D(3,5,14,15) 56.6465 estimate D2E/DX2 ! ! D18 D(3,5,14,16) 172.8396 estimate D2E/DX2 ! ! D19 D(4,5,14,9) 177.7007 estimate D2E/DX2 ! ! D20 D(4,5,14,15) -59.5497 estimate D2E/DX2 ! ! D21 D(4,5,14,16) 56.6435 estimate D2E/DX2 ! ! D22 D(1,6,13,9) -55.024 estimate D2E/DX2 ! ! D23 D(1,6,13,11) 66.0801 estimate D2E/DX2 ! ! D24 D(1,6,13,12) -177.8527 estimate D2E/DX2 ! ! D25 D(7,6,13,9) -177.8246 estimate D2E/DX2 ! ! D26 D(7,6,13,11) -56.7204 estimate D2E/DX2 ! ! D27 D(7,6,13,12) 59.3467 estimate D2E/DX2 ! ! D28 D(8,6,13,9) 66.0911 estimate D2E/DX2 ! ! D29 D(8,6,13,11) -172.8047 estimate D2E/DX2 ! ! D30 D(8,6,13,12) -56.7376 estimate D2E/DX2 ! ! D31 D(10,9,13,6) -92.3633 estimate D2E/DX2 ! ! D32 D(10,9,13,11) 168.3973 estimate D2E/DX2 ! ! D33 D(10,9,13,12) 13.7256 estimate D2E/DX2 ! ! D34 D(14,9,13,6) 72.1962 estimate D2E/DX2 ! ! D35 D(14,9,13,11) -27.0432 estimate D2E/DX2 ! ! D36 D(14,9,13,12) 178.2852 estimate D2E/DX2 ! ! D37 D(10,9,14,5) 92.0973 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -14.7225 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -167.24 estimate D2E/DX2 ! ! D40 D(13,9,14,5) -72.485 estimate D2E/DX2 ! ! D41 D(13,9,14,15) -179.3047 estimate D2E/DX2 ! ! D42 D(13,9,14,16) 28.1777 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442103 0.002613 -0.306261 2 1 0 -1.803148 0.001594 -1.319891 3 1 0 -0.904265 -1.275710 1.311287 4 1 0 -1.362565 -2.128726 -0.218632 5 6 0 -1.070933 -1.208832 0.253347 6 6 0 -1.080354 1.207376 0.253759 7 1 0 -1.359420 2.129754 -0.220567 8 1 0 -0.895675 1.274447 1.308252 9 6 0 1.442313 0.001659 0.306032 10 1 0 1.804727 0.000340 1.319167 11 1 0 0.894974 1.274143 -1.307749 12 1 0 1.362507 2.128852 0.220047 13 6 0 1.080917 1.206813 -0.253497 14 6 0 1.069942 -1.209460 -0.253262 15 1 0 1.361562 -2.129490 0.218474 16 1 0 0.902612 -1.276215 -1.311092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 H 2.130690 3.059836 0.000000 4 H 2.134622 2.438267 1.810615 0.000000 5 C 1.385109 2.115738 1.073074 1.074252 0.000000 6 C 1.376931 2.110146 2.704642 3.381179 2.416226 7 H 2.130471 2.436077 3.761772 4.258482 3.384372 8 H 2.126687 3.057907 2.550173 3.759115 2.703741 9 C 2.948688 3.629965 2.854582 3.561061 2.790066 10 H 3.630968 4.470055 2.994496 4.114546 3.296588 11 H 2.842832 2.983185 4.074109 4.226367 3.530861 12 H 3.558613 4.113151 4.233214 5.073995 4.130723 13 C 2.796160 3.302663 3.542939 4.134929 3.274552 14 C 2.789677 3.295299 2.519860 2.600642 2.200000 15 H 3.561144 4.113815 2.656530 2.758973 2.601127 16 H 2.853555 2.992325 3.184600 2.655423 2.519303 6 7 8 9 10 6 C 0.000000 7 H 1.074078 0.000000 8 H 1.072642 1.812153 0.000000 9 C 2.796486 3.557499 2.844402 0.000000 10 H 3.303895 4.113029 2.985907 1.076006 0.000000 11 H 2.518866 2.645057 3.170155 2.126754 3.057926 12 H 2.611096 2.757359 2.648317 2.130425 2.436019 13 C 2.220000 2.609243 2.520030 1.376981 2.110154 14 C 3.274437 4.129554 3.531539 1.385020 2.115670 15 H 4.135078 5.073230 4.227236 2.134475 2.438052 16 H 3.542476 4.231626 4.074393 2.130570 3.059684 11 12 13 14 15 11 H 0.000000 12 H 1.811981 0.000000 13 C 1.072639 1.074101 0.000000 14 C 2.703857 3.384367 2.416298 0.000000 15 H 3.759226 4.258342 3.381189 1.074259 0.000000 16 H 2.550372 3.761698 2.704760 1.073061 1.810604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442103 -0.002613 0.306261 2 1 0 -1.803148 -0.001594 1.319891 3 1 0 -0.904265 1.275710 -1.311287 4 1 0 -1.362565 2.128726 0.218632 5 6 0 -1.070933 1.208832 -0.253347 6 6 0 -1.080354 -1.207376 -0.253759 7 1 0 -1.359420 -2.129754 0.220567 8 1 0 -0.895675 -1.274447 -1.308252 9 6 0 1.442313 -0.001659 -0.306032 10 1 0 1.804727 -0.000340 -1.319167 11 1 0 0.894974 -1.274143 1.307749 12 1 0 1.362507 -2.128852 -0.220047 13 6 0 1.080917 -1.206813 0.253497 14 6 0 1.069942 1.209460 0.253262 15 1 0 1.361562 2.129490 -0.218474 16 1 0 0.902612 1.276215 1.311092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601166 3.6439568 2.3220586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4958090764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614802677 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17106 -11.17030 -11.16934 -11.16866 -11.15307 Alpha occ. eigenvalues -- -11.15305 -1.08906 -1.03982 -0.93938 -0.87982 Alpha occ. eigenvalues -- -0.75783 -0.74719 -0.65306 -0.63720 -0.60321 Alpha occ. eigenvalues -- -0.57919 -0.52964 -0.51293 -0.50398 -0.49584 Alpha occ. eigenvalues -- -0.47949 -0.30390 -0.29887 Alpha virt. eigenvalues -- 0.15575 0.17019 0.28186 0.28798 0.31335 Alpha virt. eigenvalues -- 0.31871 0.32714 0.32979 0.37689 0.38186 Alpha virt. eigenvalues -- 0.38740 0.38758 0.41741 0.53981 0.53995 Alpha virt. eigenvalues -- 0.58281 0.58691 0.87466 0.88051 0.88590 Alpha virt. eigenvalues -- 0.93192 0.98250 0.99756 1.06106 1.07131 Alpha virt. eigenvalues -- 1.07212 1.08278 1.11526 1.13295 1.18174 Alpha virt. eigenvalues -- 1.24170 1.30045 1.30368 1.31639 1.33917 Alpha virt. eigenvalues -- 1.34761 1.38096 1.40377 1.41036 1.43293 Alpha virt. eigenvalues -- 1.46201 1.51154 1.60744 1.64633 1.65787 Alpha virt. eigenvalues -- 1.75736 1.85961 1.97093 2.23005 2.26064 Alpha virt. eigenvalues -- 2.65599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271516 0.405803 -0.051626 -0.045998 0.434706 0.447901 2 H 0.405803 0.463991 0.002184 -0.002126 -0.040652 -0.041016 3 H -0.051626 0.002184 0.470307 -0.023648 0.396562 0.000640 4 H -0.045998 -0.002126 -0.023648 0.471535 0.389467 0.003066 5 C 0.434706 -0.040652 0.396562 0.389467 5.300829 -0.105691 6 C 0.447901 -0.041016 0.000640 0.003066 -0.105691 5.301433 7 H -0.046391 -0.002129 -0.000015 -0.000058 0.003034 0.390115 8 H -0.051813 0.002197 0.001810 -0.000015 0.000535 0.397619 9 C -0.037711 0.000026 -0.003516 0.000503 -0.035988 -0.034729 10 H 0.000026 0.000003 0.000254 -0.000007 0.000158 0.000101 11 H -0.003718 0.000264 0.000002 -0.000005 0.000312 -0.011196 12 H 0.000479 -0.000007 -0.000005 0.000000 0.000116 -0.005914 13 C -0.034785 0.000104 0.000316 0.000124 -0.016697 0.087101 14 C -0.036055 0.000155 -0.011718 -0.006868 0.105703 -0.016712 15 H 0.000504 -0.000007 -0.000222 -0.000029 -0.006841 0.000123 16 H -0.003533 0.000256 0.000508 -0.000223 -0.011747 0.000316 7 8 9 10 11 12 1 C -0.046391 -0.051813 -0.037711 0.000026 -0.003718 0.000479 2 H -0.002129 0.002197 0.000026 0.000003 0.000264 -0.000007 3 H -0.000015 0.001810 -0.003516 0.000254 0.000002 -0.000005 4 H -0.000058 -0.000015 0.000503 -0.000007 -0.000005 0.000000 5 C 0.003034 0.000535 -0.035988 0.000158 0.000312 0.000116 6 C 0.390115 0.397619 -0.034729 0.000101 -0.011196 -0.005914 7 H 0.470270 -0.023516 0.000479 -0.000007 -0.000243 -0.000050 8 H -0.023516 0.468572 -0.003700 0.000262 0.000503 -0.000240 9 C 0.000479 -0.003700 5.271345 0.405803 -0.051813 -0.046387 10 H -0.000007 0.000262 0.405803 0.463987 0.002197 -0.002131 11 H -0.000243 0.000503 -0.051813 0.002197 0.468685 -0.023546 12 H -0.000050 -0.000240 -0.046387 -0.002131 -0.023546 0.470335 13 C -0.005960 -0.011133 0.447899 -0.041017 0.397623 0.390119 14 C 0.000117 0.000311 0.434681 -0.040656 0.000540 0.003033 15 H 0.000000 -0.000005 -0.046015 -0.002129 -0.000015 -0.000058 16 H -0.000005 0.000002 -0.051645 0.002185 0.001809 -0.000016 13 14 15 16 1 C -0.034785 -0.036055 0.000504 -0.003533 2 H 0.000104 0.000155 -0.000007 0.000256 3 H 0.000316 -0.011718 -0.000222 0.000508 4 H 0.000124 -0.006868 -0.000029 -0.000223 5 C -0.016697 0.105703 -0.006841 -0.011747 6 C 0.087101 -0.016712 0.000123 0.000316 7 H -0.005960 0.000117 0.000000 -0.000005 8 H -0.011133 0.000311 -0.000005 0.000002 9 C 0.447899 0.434681 -0.046015 -0.051645 10 H -0.041017 -0.040656 -0.002129 0.002185 11 H 0.397623 0.000540 -0.000015 0.001809 12 H 0.390119 0.003033 -0.000058 -0.000016 13 C 5.301449 -0.105640 0.003066 0.000636 14 C -0.105640 5.300941 0.389483 0.396592 15 H 0.003066 0.389483 0.471558 -0.023654 16 H 0.000636 0.396592 -0.023654 0.470355 Mulliken charges: 1 1 C -0.249307 2 H 0.210952 3 H 0.218166 4 H 0.214282 5 C -0.413806 6 C -0.413160 7 H 0.214359 8 H 0.218611 9 C -0.249235 10 H 0.210971 11 H 0.218601 12 H 0.214271 13 C -0.413202 14 C -0.413906 15 H 0.214240 16 H 0.218162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038355 5 C 0.018642 6 C 0.019811 9 C -0.038264 13 C 0.019670 14 C 0.018495 Electronic spatial extent (au): = 596.1436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0031 Z= 0.0000 Tot= 0.0032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9542 YY= -35.6232 ZZ= -36.5952 XY= -0.0047 XZ= -1.9014 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2300 YY= 3.1010 ZZ= 2.1290 XY= -0.0047 XZ= -1.9014 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0207 YYY= -0.1864 ZZZ= -0.0006 XYY= 0.0042 XXY= 0.1922 XXZ= -0.0118 XZZ= -0.0063 YZZ= -0.0148 YYZ= 0.0036 XYZ= 0.0431 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.1570 YYYY= -307.7799 ZZZZ= -87.1149 XXXY= -0.0376 XXXZ= -13.5978 YYYX= -0.0186 YYYZ= -0.0116 ZZZX= -2.5943 ZZZY= -0.0012 XXYY= -116.7186 XXZZ= -79.0676 YYZZ= -68.7562 XXYZ= -0.0001 YYXZ= -4.1393 ZZXY= 0.0020 N-N= 2.274958090764D+02 E-N=-9.932602727641D+02 KE= 2.311107930610D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037169 -0.000144512 -0.000001111 2 1 -0.000011567 -0.000005032 0.000016093 3 1 0.000004539 0.000015232 -0.000016881 4 1 0.000003138 -0.000009422 0.000009829 5 6 0.014254795 0.000053224 -0.003420625 6 6 0.008742470 0.000089018 -0.002057389 7 1 -0.000082530 0.000009547 0.000042299 8 1 0.000012825 0.000015518 0.000004995 9 6 -0.000026352 -0.000047857 0.000035158 10 1 0.000003047 -0.000000925 -0.000007664 11 1 0.000025918 -0.000006748 -0.000015783 12 1 -0.000023836 0.000009619 0.000006200 13 6 -0.008652824 0.000036323 0.002023872 14 6 -0.014266102 -0.000004954 0.003381013 15 1 -0.000022462 -0.000015131 -0.000010113 16 1 0.000001770 0.000006100 0.000010107 ------------------------------------------------------------------- Cartesian Forces: Max 0.014266102 RMS 0.003504567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014304257 RMS 0.001824532 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071850 RMS(Int)= 0.00014022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441475 0.002582 -0.306348 2 1 0 -1.802565 0.001516 -1.319962 3 1 0 -0.903020 -1.275691 1.310990 4 1 0 -1.361090 -2.128730 -0.219008 5 6 0 -1.069736 -1.208792 0.253059 6 6 0 -1.080241 1.207413 0.253838 7 1 0 -1.359630 2.129751 -0.220375 8 1 0 -0.895517 1.274466 1.308325 9 6 0 1.441685 0.001628 0.306119 10 1 0 1.804144 0.000261 1.319238 11 1 0 0.894816 1.274163 -1.307822 12 1 0 1.362717 2.128848 0.219855 13 6 0 1.080804 1.206850 -0.253577 14 6 0 1.068745 -1.209419 -0.252974 15 1 0 1.360087 -2.129493 0.218850 16 1 0 0.901367 -1.276195 -1.310795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 H 2.130656 3.059795 0.000000 4 H 2.134614 2.438226 1.810634 0.000000 5 C 1.385119 2.115722 1.073074 1.074252 0.000000 6 C 1.376923 2.110163 2.704585 3.381169 2.416228 7 H 2.130478 2.436117 3.761728 4.258481 3.384383 8 H 2.126718 3.057946 2.550169 3.759155 2.703796 9 C 2.947495 3.628953 2.852885 3.559456 2.788399 10 H 3.629956 4.469198 2.992801 4.113090 3.295107 11 H 2.842204 2.982556 4.073345 4.225435 3.529997 12 H 3.558285 4.112857 4.232615 5.073331 4.130106 13 C 2.795521 3.302094 3.542095 4.134021 3.273657 14 C 2.788010 3.293820 2.517584 2.598149 2.197537 15 H 3.559540 4.112360 2.653941 2.756179 2.598634 16 H 2.851858 2.990631 3.182699 2.652833 2.517028 6 7 8 9 10 6 C 0.000000 7 H 1.074078 0.000000 8 H 1.072642 1.812136 0.000000 9 C 2.795847 3.557171 2.843773 0.000000 10 H 3.303327 4.112736 2.985278 1.076006 0.000000 11 H 2.518748 2.645203 3.170097 2.126785 3.057964 12 H 2.611177 2.757713 2.648463 2.130432 2.436059 13 C 2.219817 2.609324 2.519911 1.376972 2.110171 14 C 3.273542 4.128938 3.530675 1.385029 2.115653 15 H 4.134170 5.072567 4.226303 2.134467 2.438010 16 H 3.541632 4.231027 4.073629 2.130537 3.059644 11 12 13 14 15 11 H 0.000000 12 H 1.811964 0.000000 13 C 1.072639 1.074101 0.000000 14 C 2.703911 3.384378 2.416299 0.000000 15 H 3.759265 4.258342 3.381178 1.074259 0.000000 16 H 2.550368 3.761655 2.704703 1.073061 1.810623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441475 -0.002575 0.306349 2 1 0 -1.802565 -0.001509 1.319963 3 1 0 -0.903023 1.275699 -1.310990 4 1 0 -1.361094 2.128737 0.219008 5 6 0 -1.069738 1.208800 -0.253059 6 6 0 -1.080239 -1.207405 -0.253838 7 1 0 -1.359626 -2.129743 0.220375 8 1 0 -0.895515 -1.274458 -1.308325 9 6 0 1.441685 -0.001615 -0.306119 10 1 0 1.804144 -0.000248 -1.319238 11 1 0 0.894818 -1.274151 1.307822 12 1 0 1.362721 -2.128835 -0.219855 13 6 0 1.080807 -1.206838 0.253577 14 6 0 1.068743 1.209432 0.252974 15 1 0 1.360083 2.129505 -0.218850 16 1 0 0.901365 1.276206 1.310795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601905 3.6473487 2.3234209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5350523811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614874026 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092444 0.000133161 0.000004300 2 1 -0.000009160 0.000003020 0.000014533 3 1 -0.000077454 0.000003223 0.000001231 4 1 -0.000040537 -0.000010710 0.000029738 5 6 0.014450906 -0.000075270 -0.003360426 6 6 0.008545175 -0.000051266 -0.002099549 7 1 -0.000066917 0.000009665 0.000030384 8 1 0.000027224 0.000011766 -0.000001087 9 6 0.000103355 0.000229636 0.000029803 10 1 0.000000710 0.000007113 -0.000006123 11 1 0.000011511 -0.000010439 -0.000009667 12 1 -0.000039358 0.000009765 0.000018163 13 6 -0.008455666 -0.000104014 0.002065796 14 6 -0.014462344 -0.000133259 0.003320992 15 1 0.000021105 -0.000016436 -0.000030016 16 1 0.000083894 -0.000005956 -0.000008073 ------------------------------------------------------------------- Cartesian Forces: Max 0.014462344 RMS 0.003516797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014235269 RMS 0.001809638 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071967 RMS(Int)= 0.00014015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441471 0.002644 -0.306349 2 1 0 -1.802561 0.001672 -1.319963 3 1 0 -0.904105 -1.275730 1.311361 4 1 0 -1.362772 -2.128723 -0.218439 5 6 0 -1.070820 -1.208872 0.253427 6 6 0 -1.079156 1.207339 0.253473 7 1 0 -1.357941 2.129757 -0.220941 8 1 0 -0.894429 1.274427 1.307956 9 6 0 1.441681 0.001690 0.306120 10 1 0 1.804140 0.000419 1.319238 11 1 0 0.893728 1.274124 -1.307453 12 1 0 1.361028 2.128856 0.220421 13 6 0 1.079719 1.206776 -0.253211 14 6 0 1.069829 -1.209500 -0.253342 15 1 0 1.361769 -2.129487 0.218280 16 1 0 0.902452 -1.276235 -1.311166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 H 2.130724 3.059876 0.000000 4 H 2.134630 2.438309 1.810596 0.000000 5 C 1.385100 2.115754 1.073074 1.074252 0.000000 6 C 1.376939 2.110129 2.704700 3.381190 2.416225 7 H 2.130465 2.436038 3.761815 4.258483 3.384362 8 H 2.126656 3.057869 2.550178 3.759076 2.703687 9 C 2.947487 3.628946 2.853949 3.560727 2.789426 10 H 3.629949 4.469192 2.993862 4.114247 3.296018 11 H 2.841131 2.981487 4.073345 4.225767 3.530023 12 H 3.557002 4.111690 4.232279 5.073329 4.129819 13 C 2.794487 3.301178 3.542073 4.134311 3.273661 14 C 2.789037 3.294730 2.519741 2.600719 2.199817 15 H 3.560810 4.113516 2.656673 2.759321 2.601203 16 H 2.852922 2.991692 3.184540 2.655566 2.519185 6 7 8 9 10 6 C 0.000000 7 H 1.074078 0.000000 8 H 1.072642 1.812170 0.000000 9 C 2.794813 3.555889 2.842700 0.000000 10 H 3.302410 4.111568 2.984208 1.076006 0.000000 11 H 2.516589 2.642467 3.168260 2.126724 3.057888 12 H 2.608599 2.754559 2.645727 2.130419 2.435979 13 C 2.217537 2.606746 2.517753 1.376989 2.110137 14 C 3.273547 4.128651 3.530702 1.385010 2.115686 15 H 4.134460 5.072563 4.226636 2.134483 2.438094 16 H 3.541610 4.230691 4.073630 2.130604 3.059724 11 12 13 14 15 11 H 0.000000 12 H 1.811998 0.000000 13 C 1.072639 1.074101 0.000000 14 C 2.703803 3.384357 2.416297 0.000000 15 H 3.759187 4.258344 3.381199 1.074259 0.000000 16 H 2.550376 3.761741 2.704817 1.073061 1.810585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441471 -0.002656 0.306349 2 1 0 -1.802561 -0.001685 1.319963 3 1 0 -0.904108 1.275718 -1.311360 4 1 0 -1.362776 2.128710 0.218439 5 6 0 -1.070822 1.208860 -0.253427 6 6 0 -1.079154 -1.207351 -0.253473 7 1 0 -1.357938 -2.129769 0.220941 8 1 0 -0.894427 -1.274439 -1.307956 9 6 0 1.441681 -0.001697 -0.306120 10 1 0 1.804140 -0.000426 -1.319238 11 1 0 0.893730 -1.274132 1.307453 12 1 0 1.361032 -2.128864 -0.220421 13 6 0 1.079721 -1.206784 0.253211 14 6 0 1.069827 1.209492 0.253342 15 1 0 1.361765 2.129479 -0.218280 16 1 0 0.902450 1.276227 1.311166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601718 3.6473711 2.3234260 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5349692312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614848918 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094336 -0.000417341 0.000005601 2 1 -0.000008530 -0.000012934 0.000014410 3 1 0.000019021 0.000019651 -0.000022738 4 1 0.000019194 -0.000009333 -0.000002686 5 6 0.014059243 0.000191722 -0.003462108 6 6 0.008923192 0.000213963 -0.001995060 7 1 -0.000123095 0.000010834 0.000060995 8 1 -0.000068757 0.000027253 0.000022886 9 6 0.000104857 -0.000320691 0.000028361 10 1 -0.000000026 -0.000008800 -0.000005963 11 1 0.000107737 0.000004879 -0.000033819 12 1 0.000016393 0.000010824 -0.000012485 13 6 -0.008833318 0.000161199 0.001961857 14 6 -0.014070381 0.000133311 0.003422351 15 1 -0.000038471 -0.000015037 0.000002416 16 1 -0.000012725 0.000010500 0.000015982 ------------------------------------------------------------------- Cartesian Forces: Max 0.014070381 RMS 0.003491906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014145468 RMS 0.001806253 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04934 0.00789 0.01518 0.01783 0.02380 Eigenvalues --- 0.02416 0.03569 0.04683 0.06012 0.06107 Eigenvalues --- 0.06176 0.06352 0.06721 0.07155 0.07307 Eigenvalues --- 0.07926 0.07968 0.08023 0.08281 0.08340 Eigenvalues --- 0.08946 0.09365 0.11155 0.13907 0.15193 Eigenvalues --- 0.15489 0.16909 0.22054 0.36481 0.36481 Eigenvalues --- 0.36697 0.36698 0.36717 0.36720 0.36845 Eigenvalues --- 0.36846 0.36898 0.36899 0.44511 0.47784 Eigenvalues --- 0.49029 0.49344 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 A19 1 -0.62161 0.61181 0.11345 0.11333 -0.11120 A12 R2 R12 D2 D38 1 -0.11110 0.09133 0.09132 -0.08876 -0.08862 RFO step: Lambda0=2.723658252D-04 Lambda=-7.53374407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.03086894 RMS(Int)= 0.00354701 Iteration 2 RMS(Cart)= 0.00490144 RMS(Int)= 0.00019399 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00019397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 0.00000 0.00012 0.00012 2.03348 R2 2.61748 -0.00006 0.00000 -0.00312 -0.00311 2.61436 R3 2.60202 0.00007 0.00000 0.00783 0.00782 2.60985 R4 2.02782 -0.00002 0.00000 -0.00001 -0.00001 2.02781 R5 2.03004 0.00000 0.00000 0.00053 0.00053 2.03057 R6 4.15740 -0.01430 0.00000 -0.17599 -0.17598 3.98142 R7 2.02971 0.00001 0.00000 0.00059 0.00059 2.03030 R8 2.02700 0.00001 0.00000 0.00025 0.00025 2.02725 R9 4.19519 -0.00929 0.00000 -0.23434 -0.23435 3.96084 R10 2.03336 -0.00001 0.00000 0.00013 0.00013 2.03348 R11 2.60212 0.00004 0.00000 0.00780 0.00779 2.60991 R12 2.61731 0.00003 0.00000 -0.00299 -0.00298 2.61432 R13 2.02699 0.00001 0.00000 0.00025 0.00025 2.02725 R14 2.02976 0.00000 0.00000 0.00058 0.00058 2.03033 R15 2.03006 0.00000 0.00000 0.00053 0.00053 2.03058 R16 2.02779 -0.00001 0.00000 0.00000 0.00000 2.02779 A1 2.05973 -0.00006 0.00000 0.00256 0.00251 2.06223 A2 2.06249 0.00004 0.00000 0.00303 0.00297 2.06546 A3 2.13003 0.00002 0.00000 -0.01425 -0.01477 2.11526 A4 2.08800 -0.00009 0.00000 -0.00366 -0.00397 2.08402 A5 2.09289 -0.00003 0.00000 -0.00596 -0.00608 2.08680 A6 1.73958 0.00054 0.00000 0.01291 0.01313 1.75271 A7 2.00640 0.00004 0.00000 -0.00463 -0.00477 2.00163 A8 1.64674 -0.00008 0.00000 0.00987 0.00985 1.65659 A9 1.73428 -0.00032 0.00000 0.00808 0.00800 1.74229 A10 2.09846 0.00002 0.00000 -0.00782 -0.00819 2.09027 A11 2.09414 0.00008 0.00000 -0.00736 -0.00816 2.08598 A12 1.73414 -0.00052 0.00000 0.02375 0.02394 1.75808 A13 2.00995 -0.00005 0.00000 -0.00741 -0.00785 2.00211 A14 1.72365 0.00039 0.00000 0.00796 0.00793 1.73158 A15 1.62785 0.00004 0.00000 0.02129 0.02134 1.64919 A16 2.06244 0.00005 0.00000 0.00304 0.00298 2.06541 A17 2.05975 -0.00005 0.00000 0.00259 0.00253 2.06228 A18 2.13019 0.00000 0.00000 -0.01429 -0.01482 2.11537 A19 1.73441 -0.00052 0.00000 0.02366 0.02385 1.75826 A20 1.62662 0.00010 0.00000 0.02171 0.02176 1.64838 A21 1.72569 0.00029 0.00000 0.00718 0.00716 1.73285 A22 2.09418 0.00006 0.00000 -0.00742 -0.00822 2.08596 A23 2.09827 0.00005 0.00000 -0.00776 -0.00812 2.09015 A24 2.00963 -0.00004 0.00000 -0.00728 -0.00771 2.00192 A25 1.73999 0.00049 0.00000 0.01274 0.01296 1.75295 A26 1.73482 -0.00033 0.00000 0.00792 0.00784 1.74266 A27 1.64615 -0.00005 0.00000 0.01005 0.01003 1.65618 A28 2.09277 -0.00002 0.00000 -0.00594 -0.00605 2.08672 A29 2.08795 -0.00008 0.00000 -0.00359 -0.00391 2.08404 A30 2.00639 0.00003 0.00000 -0.00465 -0.00480 2.00159 D1 -2.91976 0.00003 0.00000 0.01521 0.01521 -2.90455 D2 -0.25741 -0.00013 0.00000 -0.01942 -0.01938 -0.27679 D3 1.60608 -0.00017 0.00000 -0.00334 -0.00335 1.60272 D4 0.49149 0.00001 0.00000 0.05157 0.05148 0.54297 D5 -3.12935 -0.00015 0.00000 0.01695 0.01689 -3.11245 D6 -1.26586 -0.00019 0.00000 0.03302 0.03292 -1.23294 D7 0.23839 -0.00010 0.00000 0.03126 0.03115 0.26954 D8 2.93922 0.00002 0.00000 -0.02901 -0.02889 2.91033 D9 -1.61063 -0.00023 0.00000 0.00879 0.00880 -1.60184 D10 3.10992 -0.00009 0.00000 -0.00523 -0.00527 3.10465 D11 -0.47244 0.00003 0.00000 -0.06550 -0.06530 -0.53774 D12 1.26090 -0.00022 0.00000 -0.02770 -0.02762 1.23328 D13 0.95925 -0.00005 0.00000 0.00496 0.00479 0.96404 D14 3.10163 -0.00001 0.00000 0.00502 0.00496 3.10658 D15 -1.15360 -0.00005 0.00000 0.00378 0.00367 -1.14994 D16 -1.15372 -0.00004 0.00000 0.00386 0.00374 -1.14998 D17 0.98867 -0.00001 0.00000 0.00392 0.00391 0.99257 D18 3.01662 -0.00004 0.00000 0.00268 0.00262 3.01924 D19 3.10146 -0.00001 0.00000 0.00508 0.00501 3.10648 D20 -1.03934 0.00002 0.00000 0.00514 0.00518 -1.03416 D21 0.98861 -0.00001 0.00000 0.00390 0.00389 0.99251 D22 -0.96035 -0.00003 0.00000 -0.00180 -0.00176 -0.96211 D23 1.15332 -0.00004 0.00000 -0.00059 -0.00045 1.15287 D24 -3.10412 -0.00001 0.00000 -0.00267 -0.00267 -3.10679 D25 -3.10362 -0.00002 0.00000 -0.00279 -0.00280 -3.10643 D26 -0.98996 -0.00002 0.00000 -0.00157 -0.00149 -0.99145 D27 1.03580 0.00000 0.00000 -0.00366 -0.00371 1.03208 D28 1.15351 -0.00003 0.00000 -0.00057 -0.00044 1.15307 D29 -3.01601 -0.00004 0.00000 0.00065 0.00087 -3.01514 D30 -0.99026 -0.00001 0.00000 -0.00144 -0.00135 -0.99161 D31 -1.61204 -0.00018 0.00000 0.00918 0.00918 -1.60286 D32 2.93909 0.00001 0.00000 -0.02905 -0.02893 2.91016 D33 0.23956 -0.00015 0.00000 0.03068 0.03057 0.27013 D34 1.26006 -0.00018 0.00000 -0.02743 -0.02735 1.23271 D35 -0.47199 0.00001 0.00000 -0.06566 -0.06547 -0.53746 D36 3.11166 -0.00015 0.00000 -0.00593 -0.00597 3.10570 D37 1.60740 -0.00020 0.00000 -0.00370 -0.00371 1.60370 D38 -0.25696 -0.00012 0.00000 -0.01947 -0.01944 -0.27639 D39 -2.91889 0.00002 0.00000 0.01498 0.01498 -2.90391 D40 -1.26510 -0.00021 0.00000 0.03280 0.03270 -1.23240 D41 -3.12946 -0.00014 0.00000 0.01702 0.01697 -3.11249 D42 0.49179 0.00001 0.00000 0.05147 0.05138 0.54318 Item Value Threshold Converged? Maximum Force 0.014304 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.114793 0.001800 NO RMS Displacement 0.034596 0.001200 NO Predicted change in Energy=-3.575220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414497 0.001141 -0.311291 2 1 0 -1.780747 -0.000694 -1.323117 3 1 0 -0.867195 -1.269973 1.303632 4 1 0 -1.325213 -2.124816 -0.222358 5 6 0 -1.025170 -1.204571 0.244271 6 6 0 -1.019608 1.203866 0.240861 7 1 0 -1.306984 2.126353 -0.228980 8 1 0 -0.856141 1.271361 1.298957 9 6 0 1.414693 0.000182 0.311105 10 1 0 1.781922 -0.001929 1.322575 11 1 0 0.856031 1.270945 -1.298633 12 1 0 1.309485 2.125479 0.228670 13 6 0 1.020316 1.203284 -0.240676 14 6 0 1.024282 -1.205244 -0.244264 15 1 0 1.324090 -2.125652 0.222209 16 1 0 0.865826 -1.270575 -1.303548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076074 0.000000 3 H 2.126793 3.057034 0.000000 4 H 2.129689 2.435380 1.808087 0.000000 5 C 1.383462 2.115874 1.073069 1.074532 0.000000 6 C 1.381071 2.115733 2.696775 3.374624 2.408446 7 H 2.129521 2.438425 3.751978 4.251212 3.376157 8 H 2.125587 3.057498 2.541363 3.750793 2.696511 9 C 2.896843 3.589084 2.793818 3.508174 2.721917 10 H 3.589794 4.437601 2.937025 4.067893 3.238650 11 H 2.782543 2.927501 4.024619 4.177007 3.470973 12 H 3.496348 4.059334 4.174036 5.020963 4.066951 13 C 2.716330 3.235304 3.473411 4.071620 3.196397 14 C 2.721673 3.237755 2.444966 2.523137 2.106875 15 H 3.508238 4.067369 2.589091 2.686344 2.523470 16 H 2.793154 2.935529 3.130615 2.588311 2.444580 6 7 8 9 10 6 C 0.000000 7 H 1.074391 0.000000 8 H 1.072774 1.807999 0.000000 9 C 2.716545 3.495686 2.783601 0.000000 10 H 3.236143 4.059340 2.929369 1.076073 0.000000 11 H 2.427461 2.560179 3.111111 2.125606 3.057485 12 H 2.504834 2.656192 2.562219 2.129496 2.438379 13 C 2.095988 2.503700 2.428208 1.381105 2.115735 14 C 3.196349 4.066273 3.471469 1.383441 2.115885 15 H 4.071727 5.020524 4.177618 2.129620 2.435286 16 H 3.473172 4.173118 4.024878 2.126778 3.056995 11 12 13 14 15 11 H 0.000000 12 H 1.807901 0.000000 13 C 1.072773 1.074406 0.000000 14 C 2.696575 3.376200 2.408534 0.000000 15 H 3.750855 4.251161 3.374664 1.074538 0.000000 16 H 2.541543 3.752028 2.696951 1.073061 1.808065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418838 -0.001223 0.290977 2 1 0 -1.799550 0.000646 1.297451 3 1 0 -0.848380 1.269839 -1.315953 4 1 0 -1.328170 2.124728 0.203305 5 6 0 -1.021523 1.204460 -0.258965 6 6 0 -1.016144 -1.203978 -0.255444 7 1 0 -1.310274 -2.126441 0.210242 8 1 0 -0.837534 -1.271496 -1.311088 9 6 0 1.418981 -0.000429 -0.290813 10 1 0 1.800666 0.001648 -1.296917 11 1 0 0.837238 -1.271138 1.310771 12 1 0 1.312485 -2.125719 -0.209867 13 6 0 1.016670 -1.203501 0.255275 14 6 0 1.020718 1.205027 0.258889 15 1 0 1.327231 2.125412 -0.203252 16 1 0 0.847102 1.270381 1.315793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927748 3.8793612 2.4192258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3483416758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000008 0.006414 0.000024 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618276550 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003051508 -0.002119470 -0.000686173 2 1 0.000119546 0.000165602 0.000096921 3 1 -0.000548352 -0.000289899 0.000269572 4 1 -0.000106600 -0.000449783 0.000172721 5 6 0.006534380 -0.000499115 -0.001734461 6 6 0.007725849 0.002575528 -0.000703492 7 1 -0.000928236 0.000373319 0.000335603 8 1 -0.001412816 0.000263814 0.000603415 9 6 0.003052422 -0.002081047 0.000696957 10 1 -0.000131083 0.000162757 -0.000092439 11 1 0.001443477 0.000254166 -0.000611886 12 1 0.000855703 0.000370938 -0.000304714 13 6 -0.007668246 0.002527186 0.000677686 14 6 -0.006534645 -0.000512109 0.001725482 15 1 0.000093246 -0.000451715 -0.000171127 16 1 0.000556862 -0.000290174 -0.000274065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725849 RMS 0.002333249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004968765 RMS 0.000932257 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05018 0.00814 0.01461 0.01852 0.02390 Eigenvalues --- 0.02438 0.03565 0.04621 0.06029 0.06144 Eigenvalues --- 0.06255 0.06313 0.06875 0.07184 0.07291 Eigenvalues --- 0.07855 0.07971 0.08038 0.08350 0.08475 Eigenvalues --- 0.09072 0.09380 0.11303 0.14141 0.14999 Eigenvalues --- 0.15336 0.16920 0.22065 0.36481 0.36481 Eigenvalues --- 0.36697 0.36699 0.36717 0.36721 0.36845 Eigenvalues --- 0.36847 0.36898 0.36900 0.44377 0.47668 Eigenvalues --- 0.49026 0.49430 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 -0.63229 0.59964 0.11353 0.11343 -0.10957 A6 R3 R11 R2 R12 1 -0.10942 0.09035 0.09033 -0.08966 -0.08965 RFO step: Lambda0=1.322732451D-07 Lambda=-2.11733115D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02371213 RMS(Int)= 0.00047098 Iteration 2 RMS(Cart)= 0.00034587 RMS(Int)= 0.00033613 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00033613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00013 0.00000 -0.00056 -0.00056 2.03292 R2 2.61436 0.00137 0.00000 0.00872 0.00874 2.62310 R3 2.60985 0.00355 0.00000 0.01441 0.01439 2.62424 R4 2.02781 0.00020 0.00000 0.00129 0.00129 2.02910 R5 2.03057 0.00034 0.00000 0.00225 0.00225 2.03283 R6 3.98142 -0.00497 0.00000 -0.17889 -0.17885 3.80257 R7 2.03030 0.00042 0.00000 0.00260 0.00260 2.03290 R8 2.02725 0.00040 0.00000 0.00205 0.00205 2.02930 R9 3.96084 -0.00352 0.00000 -0.15468 -0.15472 3.80613 R10 2.03348 -0.00013 0.00000 -0.00057 -0.00057 2.03292 R11 2.60991 0.00353 0.00000 0.01436 0.01435 2.62426 R12 2.61432 0.00140 0.00000 0.00875 0.00877 2.62309 R13 2.02725 0.00040 0.00000 0.00206 0.00206 2.02931 R14 2.03033 0.00042 0.00000 0.00257 0.00257 2.03290 R15 2.03058 0.00034 0.00000 0.00225 0.00225 2.03283 R16 2.02779 0.00021 0.00000 0.00130 0.00130 2.02909 A1 2.06223 0.00007 0.00000 0.00090 0.00079 2.06302 A2 2.06546 -0.00028 0.00000 -0.00325 -0.00333 2.06213 A3 2.11526 0.00014 0.00000 -0.01009 -0.01091 2.10435 A4 2.08402 -0.00013 0.00000 -0.00800 -0.00882 2.07520 A5 2.08680 0.00010 0.00000 -0.00524 -0.00559 2.08121 A6 1.75271 0.00039 0.00000 0.02483 0.02502 1.77773 A7 2.00163 -0.00020 0.00000 -0.01282 -0.01320 1.98843 A8 1.65659 0.00012 0.00000 0.02003 0.02007 1.67666 A9 1.74229 -0.00007 0.00000 0.00737 0.00728 1.74957 A10 2.09027 -0.00002 0.00000 -0.00929 -0.00993 2.08034 A11 2.08598 -0.00031 0.00000 -0.01142 -0.01255 2.07342 A12 1.75808 -0.00028 0.00000 0.01881 0.01895 1.77703 A13 2.00211 -0.00028 0.00000 -0.01381 -0.01484 1.98727 A14 1.73158 0.00059 0.00000 0.02064 0.02065 1.75223 A15 1.64919 0.00097 0.00000 0.03251 0.03263 1.68182 A16 2.06541 -0.00027 0.00000 -0.00317 -0.00325 2.06216 A17 2.06228 0.00007 0.00000 0.00086 0.00074 2.06302 A18 2.11537 0.00013 0.00000 -0.01018 -0.01100 2.10438 A19 1.75826 -0.00027 0.00000 0.01867 0.01882 1.77708 A20 1.64838 0.00101 0.00000 0.03318 0.03329 1.68168 A21 1.73285 0.00052 0.00000 0.01952 0.01952 1.75237 A22 2.08596 -0.00032 0.00000 -0.01140 -0.01254 2.07342 A23 2.09015 0.00000 0.00000 -0.00922 -0.00983 2.08032 A24 2.00192 -0.00027 0.00000 -0.01365 -0.01467 1.98725 A25 1.75295 0.00036 0.00000 0.02460 0.02480 1.77775 A26 1.74266 -0.00008 0.00000 0.00709 0.00701 1.74967 A27 1.65618 0.00015 0.00000 0.02038 0.02041 1.67658 A28 2.08672 0.00011 0.00000 -0.00520 -0.00554 2.08117 A29 2.08404 -0.00013 0.00000 -0.00799 -0.00881 2.07523 A30 2.00159 -0.00020 0.00000 -0.01280 -0.01317 1.98842 D1 -2.90455 0.00029 0.00000 0.02793 0.02778 -2.87677 D2 -0.27679 -0.00026 0.00000 -0.03186 -0.03179 -0.30858 D3 1.60272 -0.00005 0.00000 -0.00867 -0.00866 1.59406 D4 0.54297 0.00059 0.00000 0.07445 0.07426 0.61723 D5 -3.11245 0.00004 0.00000 0.01466 0.01469 -3.09776 D6 -1.23294 0.00025 0.00000 0.03786 0.03782 -1.19512 D7 0.26954 0.00068 0.00000 0.04093 0.04066 0.31019 D8 2.91033 -0.00074 0.00000 -0.03971 -0.03946 2.87087 D9 -1.60184 0.00015 0.00000 0.00704 0.00698 -1.59486 D10 3.10465 0.00045 0.00000 -0.00497 -0.00510 3.09956 D11 -0.53774 -0.00098 0.00000 -0.08562 -0.08522 -0.62296 D12 1.23328 -0.00008 0.00000 -0.03886 -0.03877 1.19451 D13 0.96404 -0.00017 0.00000 -0.00506 -0.00517 0.95887 D14 3.10658 0.00003 0.00000 -0.00027 -0.00028 3.10631 D15 -1.14994 -0.00015 0.00000 -0.00739 -0.00758 -1.15751 D16 -1.14998 -0.00015 0.00000 -0.00734 -0.00753 -1.15750 D17 0.99257 0.00005 0.00000 -0.00255 -0.00264 0.98993 D18 3.01924 -0.00014 0.00000 -0.00967 -0.00993 3.00930 D19 3.10648 0.00004 0.00000 -0.00017 -0.00017 3.10631 D20 -1.03416 0.00024 0.00000 0.00462 0.00472 -1.02944 D21 0.99251 0.00005 0.00000 -0.00250 -0.00258 0.98992 D22 -0.96211 0.00019 0.00000 0.00416 0.00430 -0.95781 D23 1.15287 0.00007 0.00000 0.00508 0.00521 1.15808 D24 -3.10679 0.00010 0.00000 0.00159 0.00170 -3.10508 D25 -3.10643 0.00010 0.00000 0.00130 0.00140 -3.10503 D26 -0.99145 -0.00002 0.00000 0.00222 0.00231 -0.98914 D27 1.03208 0.00001 0.00000 -0.00127 -0.00120 1.03088 D28 1.15307 0.00007 0.00000 0.00493 0.00505 1.15812 D29 -3.01514 -0.00004 0.00000 0.00586 0.00596 -3.00918 D30 -0.99161 -0.00001 0.00000 0.00237 0.00245 -0.98916 D31 -1.60286 0.00019 0.00000 0.00778 0.00772 -1.59514 D32 2.91016 -0.00075 0.00000 -0.03969 -0.03944 2.87072 D33 0.27013 0.00065 0.00000 0.04025 0.03998 0.31011 D34 1.23271 -0.00005 0.00000 -0.03839 -0.03830 1.19441 D35 -0.53746 -0.00099 0.00000 -0.08586 -0.08546 -0.62292 D36 3.10570 0.00040 0.00000 -0.00592 -0.00604 3.09965 D37 1.60370 -0.00007 0.00000 -0.00934 -0.00932 1.59437 D38 -0.27639 -0.00025 0.00000 -0.03206 -0.03199 -0.30838 D39 -2.90391 0.00029 0.00000 0.02753 0.02739 -2.87652 D40 -1.23240 0.00023 0.00000 0.03743 0.03740 -1.19501 D41 -3.11249 0.00005 0.00000 0.01471 0.01473 -3.09776 D42 0.54318 0.00059 0.00000 0.07430 0.07411 0.61728 Item Value Threshold Converged? Maximum Force 0.004969 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.087055 0.001800 NO RMS Displacement 0.023686 0.001200 NO Predicted change in Energy=-1.165390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401310 0.000130 -0.310397 2 1 0 -1.771484 0.000489 -1.320478 3 1 0 -0.842618 -1.275943 1.295798 4 1 0 -1.286270 -2.126644 -0.229517 5 6 0 -0.979103 -1.205331 0.233101 6 6 0 -0.979237 1.206308 0.233146 7 1 0 -1.288503 2.127052 -0.229301 8 1 0 -0.848415 1.276855 1.296672 9 6 0 1.401452 -0.000873 0.310296 10 1 0 1.771905 -0.000818 1.320272 11 1 0 0.849233 1.276303 -1.296659 12 1 0 1.290202 2.126132 0.229255 13 6 0 0.980157 1.205631 -0.233152 14 6 0 0.978361 -1.206028 -0.233178 15 1 0 1.284973 -2.127541 0.229416 16 1 0 0.841749 -1.276564 -1.295861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 H 2.126114 3.055646 0.000000 4 H 2.131418 2.439328 1.801973 0.000000 5 C 1.388087 2.120254 1.073751 1.075725 0.000000 6 C 1.388686 2.120237 2.703602 3.378890 2.411639 7 H 2.131454 2.438485 3.755678 4.253696 3.378508 8 H 2.125650 3.054609 2.552804 3.755632 2.703610 9 C 2.870668 3.567485 2.762764 3.469027 2.669029 10 H 3.567685 4.419182 2.908998 4.034032 3.193875 11 H 2.768804 2.914863 4.012126 4.156827 3.441145 12 H 3.472081 4.036577 4.154582 4.993474 4.030931 13 C 2.670316 3.194711 3.437792 4.029983 3.141470 14 C 2.669011 3.193674 2.378786 2.444607 2.012233 15 H 3.469078 4.033932 2.527653 2.611879 2.444693 16 H 2.762680 2.908686 3.090920 2.527487 2.378718 6 7 8 9 10 6 C 0.000000 7 H 1.075766 0.000000 8 H 1.073861 1.801417 0.000000 9 C 2.670378 3.472043 2.769012 0.000000 10 H 3.194962 4.036719 2.915319 1.075773 0.000000 11 H 2.385059 2.536325 3.099576 2.125659 3.054618 12 H 2.448764 2.619159 2.536599 2.131454 2.438499 13 C 2.014116 2.448643 2.385186 1.388697 2.120262 14 C 3.141499 4.030894 3.441258 1.388080 2.120248 15 H 4.030038 4.993471 4.156957 2.131390 2.439266 16 H 3.437805 4.154530 4.012209 2.126122 3.055629 11 12 13 14 15 11 H 0.000000 12 H 1.801410 0.000000 13 C 1.073863 1.075765 0.000000 14 C 2.703633 3.378518 2.411660 0.000000 15 H 3.755652 4.253676 3.378893 1.075728 0.000000 16 H 2.552877 3.755720 2.703664 1.073747 1.801966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408567 0.000619 0.275862 2 1 0 -1.803430 0.000484 1.276550 3 1 0 -0.809895 1.276352 -1.316137 4 1 0 -1.290392 2.127327 0.197822 5 6 0 -0.972471 1.205835 -0.257110 6 6 0 -0.973946 -1.205803 -0.257149 7 1 0 -1.294986 -2.126367 0.197569 8 1 0 -0.817090 -1.276442 -1.317141 9 6 0 1.408590 0.000052 -0.275826 10 1 0 1.803731 -0.000227 -1.276402 11 1 0 0.816372 -1.276787 1.317091 12 1 0 1.294201 -2.126890 -0.197532 13 6 0 0.973408 -1.206208 0.257120 14 6 0 0.972954 1.205452 0.257091 15 1 0 1.291345 2.126786 -0.197840 16 1 0 0.810329 1.276083 1.316099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940854 4.0602506 2.4815394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1070574566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000003 0.005038 0.000244 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619268340 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001933263 0.000208222 -0.000856460 2 1 0.000049854 -0.000071756 -0.000135456 3 1 -0.000824558 -0.000207618 0.000438404 4 1 -0.000674358 0.000080977 0.000068087 5 6 0.000476771 -0.000266695 0.000690314 6 6 0.000510203 0.000096221 0.000489659 7 1 -0.000493884 -0.000076054 -0.000037252 8 1 -0.000285453 0.000236587 0.000345909 9 6 0.001939629 0.000219815 0.000851990 10 1 -0.000057696 -0.000069092 0.000139470 11 1 0.000291340 0.000235900 -0.000344815 12 1 0.000487918 -0.000075063 0.000040448 13 6 -0.000504566 0.000085216 -0.000491207 14 6 -0.000476678 -0.000269935 -0.000689512 15 1 0.000670017 0.000079975 -0.000068786 16 1 0.000824723 -0.000206700 -0.000440793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939629 RMS 0.000567131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078172 RMS 0.000395294 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04987 0.00833 0.01447 0.01977 0.02404 Eigenvalues --- 0.02484 0.03556 0.04532 0.06020 0.06163 Eigenvalues --- 0.06222 0.06395 0.07049 0.07096 0.07283 Eigenvalues --- 0.07749 0.08007 0.08019 0.08448 0.08550 Eigenvalues --- 0.09239 0.09560 0.11502 0.14483 0.14765 Eigenvalues --- 0.15125 0.16978 0.22075 0.36481 0.36482 Eigenvalues --- 0.36697 0.36699 0.36717 0.36721 0.36845 Eigenvalues --- 0.36849 0.36898 0.36902 0.44305 0.47612 Eigenvalues --- 0.49024 0.49405 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.64122 -0.59235 -0.11409 -0.11398 0.10736 A6 R3 R11 R2 R12 1 0.10720 -0.09092 -0.09090 0.08941 0.08940 RFO step: Lambda0=2.613825290D-06 Lambda=-1.17199691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00575756 RMS(Int)= 0.00001114 Iteration 2 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00011 0.00000 0.00030 0.00030 2.03322 R2 2.62310 0.00084 0.00000 0.00180 0.00180 2.62490 R3 2.62424 0.00068 0.00000 0.00046 0.00046 2.62470 R4 2.02910 0.00034 0.00000 0.00088 0.00088 2.02998 R5 2.03283 0.00009 0.00000 0.00017 0.00017 2.03300 R6 3.80257 0.00208 0.00000 0.01475 0.01475 3.81732 R7 2.03290 0.00009 0.00000 0.00016 0.00016 2.03306 R8 2.02930 0.00032 0.00000 0.00079 0.00079 2.03010 R9 3.80613 0.00124 0.00000 0.01983 0.01983 3.82596 R10 2.03292 0.00011 0.00000 0.00030 0.00030 2.03321 R11 2.62426 0.00067 0.00000 0.00045 0.00045 2.62470 R12 2.62309 0.00085 0.00000 0.00182 0.00182 2.62491 R13 2.02931 0.00032 0.00000 0.00079 0.00079 2.03010 R14 2.03290 0.00009 0.00000 0.00016 0.00016 2.03306 R15 2.03283 0.00009 0.00000 0.00017 0.00017 2.03300 R16 2.02909 0.00034 0.00000 0.00089 0.00089 2.02998 A1 2.06302 0.00012 0.00000 -0.00012 -0.00012 2.06290 A2 2.06213 0.00020 0.00000 0.00063 0.00063 2.06276 A3 2.10435 -0.00037 0.00000 -0.00151 -0.00152 2.10284 A4 2.07520 0.00000 0.00000 -0.00056 -0.00059 2.07461 A5 2.08121 -0.00039 0.00000 -0.00398 -0.00400 2.07721 A6 1.77773 0.00002 0.00000 0.00150 0.00150 1.77922 A7 1.98843 -0.00009 0.00000 -0.00196 -0.00200 1.98643 A8 1.67666 0.00047 0.00000 0.00646 0.00646 1.68311 A9 1.74957 0.00043 0.00000 0.00420 0.00420 1.75377 A10 2.08034 -0.00037 0.00000 -0.00321 -0.00321 2.07712 A11 2.07342 0.00011 0.00000 0.00174 0.00174 2.07517 A12 1.77703 0.00022 0.00000 0.00047 0.00048 1.77750 A13 1.98727 -0.00003 0.00000 -0.00062 -0.00063 1.98664 A14 1.75223 0.00021 0.00000 0.00249 0.00249 1.75472 A15 1.68182 0.00010 0.00000 0.00096 0.00095 1.68277 A16 2.06216 0.00020 0.00000 0.00060 0.00060 2.06276 A17 2.06302 0.00012 0.00000 -0.00012 -0.00012 2.06290 A18 2.10438 -0.00037 0.00000 -0.00152 -0.00153 2.10285 A19 1.77708 0.00022 0.00000 0.00044 0.00044 1.77752 A20 1.68168 0.00011 0.00000 0.00103 0.00103 1.68270 A21 1.75237 0.00020 0.00000 0.00242 0.00242 1.75479 A22 2.07342 0.00011 0.00000 0.00176 0.00175 2.07517 A23 2.08032 -0.00036 0.00000 -0.00321 -0.00322 2.07710 A24 1.98725 -0.00003 0.00000 -0.00061 -0.00061 1.98664 A25 1.77775 0.00002 0.00000 0.00150 0.00150 1.77925 A26 1.74967 0.00043 0.00000 0.00414 0.00415 1.75381 A27 1.67658 0.00047 0.00000 0.00648 0.00648 1.68306 A28 2.08117 -0.00039 0.00000 -0.00396 -0.00398 2.07719 A29 2.07523 0.00000 0.00000 -0.00057 -0.00060 2.07463 A30 1.98842 -0.00009 0.00000 -0.00196 -0.00200 1.98642 D1 -2.87677 0.00052 0.00000 0.00657 0.00657 -2.87020 D2 -0.30858 -0.00042 0.00000 -0.00633 -0.00632 -0.31490 D3 1.59406 -0.00005 0.00000 -0.00187 -0.00188 1.59219 D4 0.61723 0.00065 0.00000 0.00962 0.00961 0.62685 D5 -3.09776 -0.00029 0.00000 -0.00328 -0.00328 -3.10104 D6 -1.19512 0.00008 0.00000 0.00117 0.00117 -1.19395 D7 0.31019 0.00035 0.00000 0.00389 0.00389 0.31408 D8 2.87087 -0.00019 0.00000 -0.00018 -0.00018 2.87069 D9 -1.59486 0.00011 0.00000 0.00188 0.00188 -1.59298 D10 3.09956 0.00021 0.00000 0.00070 0.00070 3.10025 D11 -0.62296 -0.00034 0.00000 -0.00338 -0.00338 -0.62633 D12 1.19451 -0.00004 0.00000 -0.00132 -0.00132 1.19319 D13 0.95887 0.00032 0.00000 0.00036 0.00036 0.95923 D14 3.10631 0.00006 0.00000 -0.00187 -0.00188 3.10443 D15 -1.15751 0.00017 0.00000 -0.00143 -0.00142 -1.15893 D16 -1.15750 0.00017 0.00000 -0.00143 -0.00142 -1.15893 D17 0.98993 -0.00009 0.00000 -0.00366 -0.00366 0.98627 D18 3.00930 0.00002 0.00000 -0.00321 -0.00321 3.00610 D19 3.10631 0.00006 0.00000 -0.00188 -0.00188 3.10443 D20 -1.02944 -0.00020 0.00000 -0.00411 -0.00412 -1.03356 D21 0.98992 -0.00009 0.00000 -0.00366 -0.00366 0.98626 D22 -0.95781 -0.00031 0.00000 -0.00140 -0.00140 -0.95921 D23 1.15808 -0.00010 0.00000 0.00088 0.00088 1.15896 D24 -3.10508 -0.00007 0.00000 0.00103 0.00103 -3.10406 D25 -3.10503 -0.00007 0.00000 0.00098 0.00098 -3.10405 D26 -0.98914 0.00014 0.00000 0.00327 0.00327 -0.98587 D27 1.03088 0.00017 0.00000 0.00341 0.00341 1.03429 D28 1.15812 -0.00011 0.00000 0.00086 0.00086 1.15897 D29 -3.00918 0.00010 0.00000 0.00314 0.00314 -3.00604 D30 -0.98916 0.00014 0.00000 0.00328 0.00328 -0.98588 D31 -1.59514 0.00011 0.00000 0.00202 0.00202 -1.59312 D32 2.87072 -0.00019 0.00000 -0.00010 -0.00010 2.87062 D33 0.31011 0.00035 0.00000 0.00393 0.00393 0.31403 D34 1.19441 -0.00004 0.00000 -0.00128 -0.00128 1.19312 D35 -0.62292 -0.00034 0.00000 -0.00341 -0.00341 -0.62633 D36 3.09965 0.00020 0.00000 0.00062 0.00062 3.10027 D37 1.59437 -0.00006 0.00000 -0.00205 -0.00205 1.59232 D38 -0.30838 -0.00042 0.00000 -0.00644 -0.00644 -0.31482 D39 -2.87652 0.00052 0.00000 0.00643 0.00642 -2.87010 D40 -1.19501 0.00008 0.00000 0.00112 0.00112 -1.19389 D41 -3.09776 -0.00029 0.00000 -0.00328 -0.00327 -3.10103 D42 0.61728 0.00065 0.00000 0.00959 0.00958 0.62687 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.020014 0.001800 NO RMS Displacement 0.005758 0.001200 NO Predicted change in Energy=-5.731499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407400 0.000342 -0.309323 2 1 0 -1.776721 0.000520 -1.319882 3 1 0 -0.853175 -1.277759 1.297967 4 1 0 -1.294770 -2.125060 -0.229004 5 6 0 -0.982879 -1.205454 0.234062 6 6 0 -0.984226 1.206180 0.234747 7 1 0 -1.296579 2.125687 -0.228280 8 1 0 -0.853965 1.278416 1.298652 9 6 0 1.407545 -0.000647 0.309229 10 1 0 1.776998 -0.000748 1.319739 11 1 0 0.854902 1.277872 -1.298672 12 1 0 1.298247 2.124770 0.228255 13 6 0 0.985188 1.205505 -0.234780 14 6 0 0.982148 -1.206141 -0.234149 15 1 0 1.293437 -2.125961 0.228900 16 1 0 0.852339 -1.278363 -1.298046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075932 0.000000 3 H 2.126990 3.056153 0.000000 4 H 2.129899 2.437290 1.801268 0.000000 5 C 1.389039 2.121156 1.074218 1.075816 0.000000 6 C 1.388932 2.120976 2.705099 3.377671 2.411635 7 H 2.129774 2.436897 3.756258 4.250747 3.377672 8 H 2.127286 3.056341 2.556175 3.756553 2.705472 9 C 2.882103 3.576808 2.778394 3.479272 2.677935 10 H 3.576903 4.426796 2.923874 4.043150 3.201083 11 H 2.780090 2.925323 4.023842 4.164760 3.448713 12 H 3.481767 4.045317 4.165345 4.999387 4.036578 13 C 2.680009 3.202746 3.448984 4.036200 3.147352 14 C 2.677908 3.200970 2.391844 2.455360 2.020038 15 H 3.479277 4.043083 2.543677 2.628401 2.455397 16 H 2.778323 2.923692 3.106133 2.543585 2.391798 6 7 8 9 10 6 C 0.000000 7 H 1.075849 0.000000 8 H 1.074281 1.801470 0.000000 9 C 2.680028 3.481738 2.780178 0.000000 10 H 3.202849 4.045363 2.925521 1.075931 0.000000 11 H 2.395601 2.548215 3.109070 2.127292 3.056339 12 H 2.460392 2.634681 2.548349 2.129765 2.436876 13 C 2.024611 2.460332 2.395665 1.388933 2.120976 14 C 3.147346 4.036547 3.448741 1.389042 2.121162 15 H 4.036205 4.999370 4.164791 2.129891 2.437272 16 H 3.448968 4.165309 4.023858 2.127003 3.056157 11 12 13 14 15 11 H 0.000000 12 H 1.801470 0.000000 13 C 1.074280 1.075850 0.000000 14 C 2.705499 3.377677 2.411649 0.000000 15 H 3.756577 4.250734 3.377675 1.075818 0.000000 16 H 2.556236 3.756293 2.705141 1.074218 1.801265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414094 0.000060 0.277404 2 1 0 -1.806156 0.000008 1.279360 3 1 0 -0.823291 1.277971 -1.316955 4 1 0 -1.299012 2.125426 0.199644 5 6 0 -0.977025 1.205718 -0.256253 6 6 0 -0.979112 -1.205916 -0.256961 7 1 0 -1.302136 -2.125320 0.198893 8 1 0 -0.824866 -1.278203 -1.317650 9 6 0 1.414110 0.000161 -0.277381 10 1 0 1.806302 0.000136 -1.279286 11 1 0 0.824874 -1.278168 1.317625 12 1 0 1.302343 -2.125220 -0.198891 13 6 0 0.979190 -1.205853 0.256948 14 6 0 0.976921 1.205794 0.256241 15 1 0 1.298881 2.125512 -0.199659 16 1 0 0.823127 1.278068 1.316933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930521 4.0268079 2.4695077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7138994490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000723 -0.000121 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320254 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351703 0.000615661 -0.000299373 2 1 0.000037286 -0.000003809 0.000040927 3 1 -0.000018750 -0.000000672 0.000043398 4 1 -0.000159376 -0.000106120 -0.000002160 5 6 0.000561423 -0.000515296 0.000243592 6 6 -0.000303322 -0.000060169 0.000043306 7 1 0.000009525 0.000102267 -0.000034766 8 1 0.000177823 -0.000030951 -0.000069953 9 6 -0.000350238 0.000614071 0.000296889 10 1 -0.000040575 -0.000004258 -0.000039277 11 1 -0.000174951 -0.000031106 0.000069618 12 1 -0.000012672 0.000102810 0.000034919 13 6 0.000303894 -0.000062718 -0.000043861 14 6 -0.000559897 -0.000514066 -0.000241272 15 1 0.000157680 -0.000106367 0.000001703 16 1 0.000020447 0.000000724 -0.000043689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615661 RMS 0.000242954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612332 RMS 0.000128545 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05387 0.00821 0.01393 0.01998 0.02405 Eigenvalues --- 0.02448 0.03561 0.04530 0.06034 0.06094 Eigenvalues --- 0.06231 0.06303 0.07045 0.07102 0.07331 Eigenvalues --- 0.07726 0.07998 0.08007 0.08262 0.08507 Eigenvalues --- 0.09252 0.10688 0.11522 0.14746 0.15108 Eigenvalues --- 0.15181 0.16975 0.22075 0.36481 0.36487 Eigenvalues --- 0.36697 0.36699 0.36716 0.36719 0.36841 Eigenvalues --- 0.36845 0.36898 0.36919 0.44341 0.47588 Eigenvalues --- 0.49025 0.49364 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 -0.64286 0.57607 0.11270 0.11249 -0.10574 A6 R2 R12 D38 D5 1 -0.10564 -0.09611 -0.09608 0.09529 0.09523 RFO step: Lambda0=1.890386524D-06 Lambda=-6.72225975D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145426 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R2 2.62490 0.00061 0.00000 0.00057 0.00057 2.62547 R3 2.62470 -0.00008 0.00000 0.00062 0.00062 2.62533 R4 2.02998 0.00004 0.00000 0.00010 0.00010 2.03007 R5 2.03300 0.00014 0.00000 0.00036 0.00036 2.03335 R6 3.81732 -0.00040 0.00000 0.00086 0.00086 3.81818 R7 2.03306 0.00010 0.00000 0.00028 0.00028 2.03334 R8 2.03010 -0.00005 0.00000 -0.00008 -0.00008 2.03002 R9 3.82596 -0.00025 0.00000 -0.00775 -0.00775 3.81821 R10 2.03321 -0.00005 0.00000 -0.00012 -0.00012 2.03309 R11 2.62470 -0.00008 0.00000 0.00062 0.00062 2.62533 R12 2.62491 0.00061 0.00000 0.00056 0.00056 2.62547 R13 2.03010 -0.00005 0.00000 -0.00008 -0.00008 2.03002 R14 2.03306 0.00010 0.00000 0.00027 0.00027 2.03334 R15 2.03300 0.00014 0.00000 0.00035 0.00035 2.03335 R16 2.02998 0.00004 0.00000 0.00010 0.00010 2.03007 A1 2.06290 -0.00006 0.00000 -0.00030 -0.00030 2.06260 A2 2.06276 -0.00003 0.00000 -0.00019 -0.00019 2.06257 A3 2.10284 0.00013 0.00000 0.00077 0.00077 2.10361 A4 2.07461 -0.00005 0.00000 0.00025 0.00025 2.07486 A5 2.07721 0.00005 0.00000 -0.00022 -0.00022 2.07700 A6 1.77922 -0.00012 0.00000 -0.00156 -0.00156 1.77767 A7 1.98643 -0.00002 0.00000 -0.00013 -0.00013 1.98630 A8 1.68311 0.00012 0.00000 0.00043 0.00043 1.68354 A9 1.75377 0.00006 0.00000 0.00141 0.00140 1.75518 A10 2.07712 0.00006 0.00000 0.00003 0.00003 2.07715 A11 2.07517 0.00001 0.00000 -0.00001 -0.00001 2.07516 A12 1.77750 -0.00004 0.00000 0.00010 0.00010 1.77760 A13 1.98664 0.00001 0.00000 -0.00015 -0.00015 1.98649 A14 1.75472 -0.00001 0.00000 0.00000 0.00000 1.75472 A15 1.68277 -0.00009 0.00000 0.00012 0.00012 1.68289 A16 2.06276 -0.00003 0.00000 -0.00019 -0.00019 2.06257 A17 2.06290 -0.00006 0.00000 -0.00031 -0.00031 2.06260 A18 2.10285 0.00013 0.00000 0.00076 0.00076 2.10361 A19 1.77752 -0.00004 0.00000 0.00009 0.00009 1.77761 A20 1.68270 -0.00009 0.00000 0.00016 0.00016 1.68287 A21 1.75479 -0.00002 0.00000 -0.00005 -0.00005 1.75474 A22 2.07517 0.00001 0.00000 -0.00001 -0.00001 2.07517 A23 2.07710 0.00006 0.00000 0.00004 0.00004 2.07714 A24 1.98664 0.00001 0.00000 -0.00015 -0.00015 1.98649 A25 1.77925 -0.00013 0.00000 -0.00158 -0.00157 1.77767 A26 1.75381 0.00006 0.00000 0.00139 0.00138 1.75520 A27 1.68306 0.00013 0.00000 0.00046 0.00046 1.68352 A28 2.07719 0.00005 0.00000 -0.00020 -0.00020 2.07699 A29 2.07463 -0.00005 0.00000 0.00024 0.00024 2.07486 A30 1.98642 -0.00002 0.00000 -0.00012 -0.00012 1.98630 D1 -2.87020 0.00001 0.00000 -0.00014 -0.00014 -2.87034 D2 -0.31490 -0.00005 0.00000 -0.00036 -0.00036 -0.31526 D3 1.59219 -0.00004 0.00000 0.00023 0.00023 1.59242 D4 0.62685 -0.00010 0.00000 -0.00099 -0.00099 0.62585 D5 -3.10104 -0.00016 0.00000 -0.00121 -0.00121 -3.10225 D6 -1.19395 -0.00015 0.00000 -0.00062 -0.00062 -1.19458 D7 0.31408 -0.00007 0.00000 0.00077 0.00077 0.31485 D8 2.87069 0.00008 0.00000 0.00049 0.00049 2.87117 D9 -1.59298 -0.00005 0.00000 0.00069 0.00069 -1.59229 D10 3.10025 0.00003 0.00000 0.00160 0.00160 3.10185 D11 -0.62633 0.00018 0.00000 0.00132 0.00132 -0.62501 D12 1.19319 0.00005 0.00000 0.00152 0.00152 1.19471 D13 0.95923 -0.00009 0.00000 -0.00043 -0.00043 0.95879 D14 3.10443 -0.00006 0.00000 -0.00070 -0.00070 3.10372 D15 -1.15893 -0.00004 0.00000 -0.00042 -0.00042 -1.15935 D16 -1.15893 -0.00004 0.00000 -0.00042 -0.00042 -1.15935 D17 0.98627 -0.00001 0.00000 -0.00069 -0.00069 0.98558 D18 3.00610 0.00001 0.00000 -0.00040 -0.00040 3.00569 D19 3.10443 -0.00006 0.00000 -0.00070 -0.00070 3.10372 D20 -1.03356 -0.00003 0.00000 -0.00097 -0.00097 -1.03454 D21 0.98626 -0.00001 0.00000 -0.00069 -0.00069 0.98558 D22 -0.95921 0.00006 0.00000 0.00006 0.00006 -0.95915 D23 1.15896 0.00003 0.00000 0.00013 0.00013 1.15909 D24 -3.10406 0.00002 0.00000 0.00001 0.00001 -3.10405 D25 -3.10405 0.00002 0.00000 0.00000 0.00000 -3.10405 D26 -0.98587 -0.00001 0.00000 0.00006 0.00006 -0.98581 D27 1.03429 -0.00003 0.00000 -0.00006 -0.00006 1.03423 D28 1.15897 0.00003 0.00000 0.00012 0.00012 1.15909 D29 -3.00604 0.00001 0.00000 0.00019 0.00019 -3.00585 D30 -0.98588 -0.00001 0.00000 0.00007 0.00007 -0.98581 D31 -1.59312 -0.00005 0.00000 0.00078 0.00078 -1.59234 D32 2.87062 0.00008 0.00000 0.00053 0.00053 2.87114 D33 0.31403 -0.00007 0.00000 0.00080 0.00080 0.31483 D34 1.19312 0.00006 0.00000 0.00156 0.00156 1.19468 D35 -0.62633 0.00018 0.00000 0.00131 0.00131 -0.62502 D36 3.10027 0.00003 0.00000 0.00158 0.00158 3.10185 D37 1.59232 -0.00004 0.00000 0.00015 0.00015 1.59247 D38 -0.31482 -0.00005 0.00000 -0.00041 -0.00041 -0.31523 D39 -2.87010 0.00001 0.00000 -0.00020 -0.00020 -2.87030 D40 -1.19389 -0.00015 0.00000 -0.00066 -0.00066 -1.19455 D41 -3.10103 -0.00016 0.00000 -0.00122 -0.00122 -3.10225 D42 0.62687 -0.00010 0.00000 -0.00101 -0.00101 0.62586 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.004281 0.001800 NO RMS Displacement 0.001454 0.001200 NO Predicted change in Energy=-2.416733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405721 0.000484 -0.309409 2 1 0 -1.774740 0.000716 -1.320009 3 1 0 -0.853463 -1.278635 1.298359 4 1 0 -1.296624 -2.125377 -0.228617 5 6 0 -0.983025 -1.206108 0.234400 6 6 0 -0.982154 1.206606 0.234568 7 1 0 -1.294683 2.126253 -0.228401 8 1 0 -0.851699 1.278941 1.298400 9 6 0 1.405862 -0.000508 0.309326 10 1 0 1.774932 -0.000555 1.319906 11 1 0 0.852696 1.278384 -1.298439 12 1 0 1.296321 2.125336 0.228376 13 6 0 0.983128 1.205925 -0.234612 14 6 0 0.982308 -1.206795 -0.234492 15 1 0 1.295283 -2.126286 0.228507 16 1 0 0.852670 -1.279223 -1.298448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 H 2.127452 3.056360 0.000000 4 H 2.130190 2.437211 1.801393 0.000000 5 C 1.389339 2.121184 1.074269 1.076004 0.000000 6 C 1.389263 2.121101 2.706407 3.378689 2.412714 7 H 2.130208 2.437205 3.757517 4.251630 3.378748 8 H 2.127544 3.056456 2.557577 3.757541 2.706438 9 C 2.878859 3.573648 2.777830 3.479637 2.676913 10 H 3.573684 4.423722 2.922740 4.043173 3.199688 11 H 2.776987 2.921698 4.024013 4.165295 3.448502 12 H 3.479259 4.042638 4.165747 5.000076 4.036579 13 C 2.676804 3.199444 3.449073 4.036691 3.147003 14 C 2.676904 3.199646 2.392665 2.457103 2.020493 15 H 3.479645 4.043152 2.545625 2.631909 2.457122 16 H 2.777800 2.922668 3.107136 2.545580 2.392643 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074239 1.801470 0.000000 9 C 2.676814 3.479253 2.777020 0.000000 10 H 3.199487 4.042660 2.921774 1.075865 0.000000 11 H 2.392057 2.544622 3.106209 2.127549 3.056457 12 H 2.456736 2.630960 2.544667 2.130203 2.437194 13 C 2.020511 2.456718 2.392080 1.389263 2.121102 14 C 3.147003 4.036574 3.448510 1.389339 2.121184 15 H 4.036698 5.000077 4.165306 2.130186 2.437201 16 H 3.449067 4.165740 4.024015 2.127456 3.056360 11 12 13 14 15 11 H 0.000000 12 H 1.801470 0.000000 13 C 1.074239 1.075995 0.000000 14 C 2.706454 3.378749 2.412719 0.000000 15 H 3.757555 4.251622 3.378690 1.076005 0.000000 16 H 2.557607 3.757531 2.706423 1.074269 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412424 -0.000042 0.277506 2 1 0 -1.804200 -0.000133 1.279503 3 1 0 -0.823497 1.278864 -1.317366 4 1 0 -1.300772 2.125778 0.199197 5 6 0 -0.977110 1.206393 -0.256609 6 6 0 -0.977094 -1.206320 -0.256752 7 1 0 -1.300339 -2.125851 0.199034 8 1 0 -0.822643 -1.278712 -1.317362 9 6 0 1.412431 -0.000056 -0.277496 10 1 0 1.804258 -0.000151 -1.279472 11 1 0 0.822597 -1.278735 1.317352 12 1 0 1.300332 -2.125860 -0.199039 13 6 0 0.977076 -1.206333 0.256747 14 6 0 0.977117 1.206386 0.256604 15 1 0 1.300809 2.125762 -0.199202 16 1 0 0.823480 1.278871 1.317356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896464 4.0339024 2.4712989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7498500861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_FREEZEMODE2_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000005 0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322258 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016332 0.000029844 -0.000037937 2 1 0.000006821 -0.000000065 0.000000771 3 1 0.000037660 0.000024027 -0.000016621 4 1 -0.000013875 0.000014676 -0.000003940 5 6 0.000045475 0.000030726 0.000012812 6 6 -0.000001370 -0.000054698 0.000005306 7 1 -0.000040299 -0.000015285 0.000008540 8 1 -0.000018491 -0.000029294 0.000001324 9 6 0.000016538 0.000030245 0.000037050 10 1 -0.000007999 0.000000016 -0.000000039 11 1 0.000019505 -0.000029689 -0.000001639 12 1 0.000039346 -0.000014967 -0.000008776 13 6 0.000001885 -0.000055115 -0.000004518 14 6 -0.000044927 0.000030407 -0.000012336 15 1 0.000012858 0.000014621 0.000003787 16 1 -0.000036796 0.000024552 0.000016216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055115 RMS 0.000024655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080629 RMS 0.000023799 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04960 0.00795 0.01498 0.01952 0.02404 Eigenvalues --- 0.02440 0.03560 0.04532 0.05523 0.06037 Eigenvalues --- 0.06197 0.06234 0.07048 0.07150 0.07351 Eigenvalues --- 0.07747 0.07990 0.08004 0.08330 0.08799 Eigenvalues --- 0.09249 0.10628 0.11518 0.14752 0.15111 Eigenvalues --- 0.15684 0.16977 0.22075 0.36481 0.36486 Eigenvalues --- 0.36697 0.36706 0.36718 0.36727 0.36845 Eigenvalues --- 0.36851 0.36898 0.36918 0.44330 0.47767 Eigenvalues --- 0.49025 0.49569 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.63263 -0.56211 -0.11395 -0.11393 0.10125 A6 R2 R12 D38 D2 1 0.10100 0.10074 0.10067 -0.09576 -0.09534 RFO step: Lambda0=6.095937434D-08 Lambda=-4.54624199D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037699 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R2 2.62547 -0.00005 0.00000 -0.00016 -0.00016 2.62532 R3 2.62533 -0.00008 0.00000 -0.00011 -0.00011 2.62522 R4 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03004 R5 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R6 3.81818 -0.00006 0.00000 -0.00016 -0.00016 3.81801 R7 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81821 0.00006 0.00000 -0.00064 -0.00064 3.81758 R10 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R11 2.62533 -0.00008 0.00000 -0.00011 -0.00011 2.62522 R12 2.62547 -0.00005 0.00000 -0.00015 -0.00015 2.62532 R13 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R14 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 A1 2.06260 0.00001 0.00000 0.00024 0.00024 2.06284 A2 2.06257 0.00002 0.00000 0.00026 0.00026 2.06283 A3 2.10361 -0.00004 0.00000 -0.00050 -0.00050 2.10311 A4 2.07486 0.00001 0.00000 0.00000 0.00000 2.07486 A5 2.07700 -0.00003 0.00000 -0.00009 -0.00009 2.07691 A6 1.77767 0.00002 0.00000 0.00000 0.00000 1.77766 A7 1.98630 0.00002 0.00000 0.00020 0.00020 1.98650 A8 1.68354 -0.00003 0.00000 -0.00035 -0.00035 1.68320 A9 1.75518 0.00000 0.00000 0.00015 0.00015 1.75533 A10 2.07715 -0.00003 0.00000 -0.00015 -0.00015 2.07700 A11 2.07516 0.00000 0.00000 -0.00033 -0.00033 2.07483 A12 1.77760 0.00000 0.00000 0.00009 0.00009 1.77770 A13 1.98649 0.00001 0.00000 0.00003 0.00003 1.98652 A14 1.75472 0.00004 0.00000 0.00043 0.00043 1.75516 A15 1.68289 0.00000 0.00000 0.00028 0.00028 1.68317 A16 2.06257 0.00002 0.00000 0.00026 0.00026 2.06283 A17 2.06260 0.00001 0.00000 0.00024 0.00024 2.06284 A18 2.10361 -0.00004 0.00000 -0.00050 -0.00050 2.10311 A19 1.77761 0.00000 0.00000 0.00009 0.00009 1.77770 A20 1.68287 0.00000 0.00000 0.00030 0.00030 1.68316 A21 1.75474 0.00004 0.00000 0.00042 0.00042 1.75517 A22 2.07517 0.00000 0.00000 -0.00033 -0.00033 2.07484 A23 2.07714 -0.00003 0.00000 -0.00014 -0.00014 2.07700 A24 1.98649 0.00001 0.00000 0.00003 0.00003 1.98652 A25 1.77767 0.00002 0.00000 -0.00001 -0.00001 1.77766 A26 1.75520 0.00000 0.00000 0.00014 0.00014 1.75534 A27 1.68352 -0.00003 0.00000 -0.00033 -0.00033 1.68319 A28 2.07699 -0.00002 0.00000 -0.00008 -0.00008 2.07691 A29 2.07486 0.00001 0.00000 0.00000 0.00000 2.07486 A30 1.98630 0.00002 0.00000 0.00020 0.00020 1.98650 D1 -2.87034 -0.00002 0.00000 -0.00049 -0.00049 -2.87083 D2 -0.31526 -0.00001 0.00000 -0.00022 -0.00022 -0.31548 D3 1.59242 0.00000 0.00000 -0.00008 -0.00008 1.59234 D4 0.62585 -0.00002 0.00000 -0.00054 -0.00054 0.62531 D5 -3.10225 -0.00001 0.00000 -0.00027 -0.00027 -3.10252 D6 -1.19458 0.00000 0.00000 -0.00013 -0.00013 -1.19470 D7 0.31485 0.00002 0.00000 0.00064 0.00064 0.31550 D8 2.87117 -0.00002 0.00000 -0.00016 -0.00016 2.87101 D9 -1.59229 -0.00001 0.00000 0.00011 0.00011 -1.59218 D10 3.10185 0.00002 0.00000 0.00069 0.00069 3.10254 D11 -0.62501 -0.00002 0.00000 -0.00012 -0.00012 -0.62513 D12 1.19471 -0.00001 0.00000 0.00016 0.00016 1.19487 D13 0.95879 0.00003 0.00000 0.00054 0.00054 0.95933 D14 3.10372 0.00001 0.00000 0.00050 0.00050 3.10422 D15 -1.15935 0.00002 0.00000 0.00065 0.00065 -1.15870 D16 -1.15935 0.00002 0.00000 0.00064 0.00064 -1.15870 D17 0.98558 0.00000 0.00000 0.00060 0.00060 0.98618 D18 3.00569 0.00001 0.00000 0.00075 0.00075 3.00644 D19 3.10372 0.00001 0.00000 0.00050 0.00050 3.10422 D20 -1.03454 -0.00001 0.00000 0.00046 0.00046 -1.03408 D21 0.98558 0.00000 0.00000 0.00061 0.00061 0.98618 D22 -0.95915 -0.00003 0.00000 -0.00050 -0.00050 -0.95965 D23 1.15909 -0.00003 0.00000 -0.00073 -0.00073 1.15836 D24 -3.10405 -0.00001 0.00000 -0.00054 -0.00054 -3.10459 D25 -3.10405 -0.00001 0.00000 -0.00054 -0.00054 -3.10459 D26 -0.98581 -0.00001 0.00000 -0.00077 -0.00077 -0.98658 D27 1.03423 0.00001 0.00000 -0.00057 -0.00057 1.03366 D28 1.15909 -0.00003 0.00000 -0.00073 -0.00073 1.15836 D29 -3.00585 -0.00003 0.00000 -0.00097 -0.00097 -3.00682 D30 -0.98581 -0.00001 0.00000 -0.00077 -0.00077 -0.98658 D31 -1.59234 -0.00001 0.00000 0.00015 0.00015 -1.59220 D32 2.87114 -0.00002 0.00000 -0.00014 -0.00014 2.87100 D33 0.31483 0.00002 0.00000 0.00066 0.00066 0.31549 D34 1.19468 -0.00001 0.00000 0.00017 0.00017 1.19486 D35 -0.62502 -0.00002 0.00000 -0.00012 -0.00012 -0.62513 D36 3.10185 0.00002 0.00000 0.00068 0.00068 3.10254 D37 1.59247 0.00000 0.00000 -0.00011 -0.00011 1.59236 D38 -0.31523 -0.00001 0.00000 -0.00024 -0.00024 -0.31547 D39 -2.87030 -0.00002 0.00000 -0.00052 -0.00052 -2.87082 D40 -1.19455 0.00000 0.00000 -0.00014 -0.00014 -1.19469 D41 -3.10225 -0.00001 0.00000 -0.00027 -0.00027 -3.10252 D42 0.62586 -0.00002 0.00000 -0.00055 -0.00055 0.62531 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001389 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.968171D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(5,14) 2.0205 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,13) 2.0205 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R14 R(12,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.1781 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1767 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.5279 -DE/DX = 0.0 ! ! A4 A(1,5,3) 118.8805 -DE/DX = 0.0 ! ! A5 A(1,5,4) 119.0032 -DE/DX = 0.0 ! ! A6 A(1,5,14) 101.8527 -DE/DX = 0.0 ! ! A7 A(3,5,4) 113.8067 -DE/DX = 0.0 ! ! A8 A(3,5,14) 96.4598 -DE/DX = 0.0 ! ! A9 A(4,5,14) 100.5643 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0119 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8978 -DE/DX = 0.0 ! ! A12 A(1,6,13) 101.8492 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8174 -DE/DX = 0.0 ! ! A14 A(7,6,13) 100.5382 -DE/DX = 0.0 ! ! A15 A(8,6,13) 96.4227 -DE/DX = 0.0 ! ! A16 A(10,9,13) 118.1768 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1781 -DE/DX = 0.0 ! ! A18 A(13,9,14) 120.5283 -DE/DX = 0.0 ! ! A19 A(6,13,9) 101.8497 -DE/DX = 0.0 ! ! A20 A(6,13,11) 96.4212 -DE/DX = 0.0 ! ! A21 A(6,13,12) 100.5394 -DE/DX = 0.0 ! ! A22 A(9,13,11) 118.8982 -DE/DX = 0.0 ! ! A23 A(9,13,12) 119.0114 -DE/DX = 0.0 ! ! A24 A(11,13,12) 113.8174 -DE/DX = 0.0 ! ! A25 A(5,14,9) 101.8532 -DE/DX = 0.0 ! ! A26 A(5,14,15) 100.5655 -DE/DX = 0.0 ! ! A27 A(5,14,16) 96.4584 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0027 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.881 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8066 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) -164.4583 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -18.0629 -DE/DX = 0.0 ! ! D3 D(2,1,5,14) 91.2389 -DE/DX = 0.0 ! ! D4 D(6,1,5,3) 35.8588 -DE/DX = 0.0 ! ! D5 D(6,1,5,4) -177.7459 -DE/DX = 0.0 ! ! D6 D(6,1,5,14) -68.4441 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0399 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5061 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -91.2315 -DE/DX = 0.0 ! ! D10 D(5,1,6,7) 177.7231 -DE/DX = 0.0 ! ! D11 D(5,1,6,8) -35.8106 -DE/DX = 0.0 ! ! D12 D(5,1,6,13) 68.4517 -DE/DX = 0.0 ! ! D13 D(1,5,14,9) 54.9349 -DE/DX = 0.0 ! ! D14 D(1,5,14,15) 177.8302 -DE/DX = 0.0 ! ! D15 D(1,5,14,16) -66.4259 -DE/DX = 0.0 ! ! D16 D(3,5,14,9) -66.4258 -DE/DX = 0.0 ! ! D17 D(3,5,14,15) 56.4696 -DE/DX = 0.0 ! ! D18 D(3,5,14,16) 172.2134 -DE/DX = 0.0 ! ! D19 D(4,5,14,9) 177.8301 -DE/DX = 0.0 ! ! D20 D(4,5,14,15) -59.2745 -DE/DX = 0.0 ! ! D21 D(4,5,14,16) 56.4693 -DE/DX = 0.0 ! ! D22 D(1,6,13,9) -54.9551 -DE/DX = 0.0 ! ! D23 D(1,6,13,11) 66.4112 -DE/DX = 0.0 ! ! D24 D(1,6,13,12) -177.849 -DE/DX = 0.0 ! ! D25 D(7,6,13,9) -177.8489 -DE/DX = 0.0 ! ! D26 D(7,6,13,11) -56.4826 -DE/DX = 0.0 ! ! D27 D(7,6,13,12) 59.2572 -DE/DX = 0.0 ! ! D28 D(8,6,13,9) 66.4111 -DE/DX = 0.0 ! ! D29 D(8,6,13,11) -172.2225 -DE/DX = 0.0 ! ! D30 D(8,6,13,12) -56.4827 -DE/DX = 0.0 ! ! D31 D(10,9,13,6) -91.2346 -DE/DX = 0.0 ! ! D32 D(10,9,13,11) 164.5043 -DE/DX = 0.0 ! ! D33 D(10,9,13,12) 18.0384 -DE/DX = 0.0 ! ! D34 D(14,9,13,6) 68.4502 -DE/DX = 0.0 ! ! D35 D(14,9,13,11) -35.8109 -DE/DX = 0.0 ! ! D36 D(14,9,13,12) 177.7232 -DE/DX = 0.0 ! ! D37 D(10,9,14,5) 91.242 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0614 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4563 -DE/DX = 0.0 ! ! D40 D(13,9,14,5) -68.4426 -DE/DX = 0.0 ! ! D41 D(13,9,14,15) -177.7459 -DE/DX = 0.0 ! ! D42 D(13,9,14,16) 35.8591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405721 0.000484 -0.309409 2 1 0 -1.774740 0.000716 -1.320009 3 1 0 -0.853463 -1.278635 1.298359 4 1 0 -1.296624 -2.125377 -0.228617 5 6 0 -0.983025 -1.206108 0.234400 6 6 0 -0.982154 1.206606 0.234568 7 1 0 -1.294683 2.126253 -0.228401 8 1 0 -0.851699 1.278941 1.298400 9 6 0 1.405862 -0.000508 0.309326 10 1 0 1.774932 -0.000555 1.319906 11 1 0 0.852696 1.278384 -1.298439 12 1 0 1.296321 2.125336 0.228376 13 6 0 0.983128 1.205925 -0.234612 14 6 0 0.982308 -1.206795 -0.234492 15 1 0 1.295283 -2.126286 0.228507 16 1 0 0.852670 -1.279223 -1.298448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 H 2.127452 3.056360 0.000000 4 H 2.130190 2.437211 1.801393 0.000000 5 C 1.389339 2.121184 1.074269 1.076004 0.000000 6 C 1.389263 2.121101 2.706407 3.378689 2.412714 7 H 2.130208 2.437205 3.757517 4.251630 3.378748 8 H 2.127544 3.056456 2.557577 3.757541 2.706438 9 C 2.878859 3.573648 2.777830 3.479637 2.676913 10 H 3.573684 4.423722 2.922740 4.043173 3.199688 11 H 2.776987 2.921698 4.024013 4.165295 3.448502 12 H 3.479259 4.042638 4.165747 5.000076 4.036579 13 C 2.676804 3.199444 3.449073 4.036691 3.147003 14 C 2.676904 3.199646 2.392665 2.457103 2.020493 15 H 3.479645 4.043152 2.545625 2.631909 2.457122 16 H 2.777800 2.922668 3.107136 2.545580 2.392643 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074239 1.801470 0.000000 9 C 2.676814 3.479253 2.777020 0.000000 10 H 3.199487 4.042660 2.921774 1.075865 0.000000 11 H 2.392057 2.544622 3.106209 2.127549 3.056457 12 H 2.456736 2.630960 2.544667 2.130203 2.437194 13 C 2.020511 2.456718 2.392080 1.389263 2.121102 14 C 3.147003 4.036574 3.448510 1.389339 2.121184 15 H 4.036698 5.000077 4.165306 2.130186 2.437201 16 H 3.449067 4.165740 4.024015 2.127456 3.056360 11 12 13 14 15 11 H 0.000000 12 H 1.801470 0.000000 13 C 1.074239 1.075995 0.000000 14 C 2.706454 3.378749 2.412719 0.000000 15 H 3.757555 4.251622 3.378690 1.076005 0.000000 16 H 2.557607 3.757531 2.706423 1.074269 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412424 -0.000042 0.277506 2 1 0 -1.804200 -0.000133 1.279503 3 1 0 -0.823497 1.278864 -1.317366 4 1 0 -1.300772 2.125778 0.199197 5 6 0 -0.977110 1.206393 -0.256609 6 6 0 -0.977094 -1.206320 -0.256752 7 1 0 -1.300339 -2.125851 0.199034 8 1 0 -0.822643 -1.278712 -1.317362 9 6 0 1.412431 -0.000056 -0.277496 10 1 0 1.804258 -0.000151 -1.279472 11 1 0 0.822597 -1.278735 1.317352 12 1 0 1.300332 -2.125860 -0.199039 13 6 0 0.977076 -1.206333 0.256747 14 6 0 0.977117 1.206386 0.256604 15 1 0 1.300809 2.125762 -0.199202 16 1 0 0.823480 1.278871 1.317356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896464 4.0339024 2.4712989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03221 -0.95525 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50789 -0.50754 -0.50302 Alpha occ. eigenvalues -- -0.47892 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14416 0.20673 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33101 0.34111 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38815 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87996 0.88833 0.89377 Alpha virt. eigenvalues -- 0.93608 0.97942 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12136 1.14691 1.20029 Alpha virt. eigenvalues -- 1.26116 1.28950 1.29577 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48818 1.61274 1.62747 1.67666 Alpha virt. eigenvalues -- 1.77724 1.95831 2.00058 2.28263 2.30783 Alpha virt. eigenvalues -- 2.75358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303605 0.407695 -0.049708 -0.044482 0.438389 0.438566 2 H 0.407695 0.468787 0.002275 -0.002382 -0.042396 -0.042409 3 H -0.049708 0.002275 0.474422 -0.024095 0.397053 0.000556 4 H -0.044482 -0.002382 -0.024095 0.471811 0.387624 0.003383 5 C 0.438389 -0.042396 0.397053 0.387624 5.372905 -0.112730 6 C 0.438566 -0.042409 0.000556 0.003383 -0.112730 5.373165 7 H -0.044480 -0.002378 -0.000042 -0.000062 0.003382 0.387628 8 H -0.049681 0.002274 0.001850 -0.000042 0.000561 0.397067 9 C -0.052712 0.000010 -0.006372 0.001084 -0.055788 -0.055802 10 H 0.000010 0.000004 0.000396 -0.000016 0.000220 0.000217 11 H -0.006387 0.000398 -0.000005 -0.000011 0.000461 -0.021007 12 H 0.001086 -0.000016 -0.000011 0.000000 0.000187 -0.010559 13 C -0.055804 0.000217 0.000459 0.000187 -0.018453 0.093170 14 C -0.055790 0.000220 -0.020978 -0.010556 0.093501 -0.018453 15 H 0.001085 -0.000016 -0.000562 -0.000291 -0.010555 0.000187 16 H -0.006373 0.000396 0.000956 -0.000562 -0.020980 0.000459 7 8 9 10 11 12 1 C -0.044480 -0.049681 -0.052712 0.000010 -0.006387 0.001086 2 H -0.002378 0.002274 0.000010 0.000004 0.000398 -0.000016 3 H -0.000042 0.001850 -0.006372 0.000396 -0.000005 -0.000011 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.000011 0.000000 5 C 0.003382 0.000561 -0.055788 0.000220 0.000461 0.000187 6 C 0.387628 0.397067 -0.055802 0.000217 -0.021007 -0.010559 7 H 0.471763 -0.024081 0.001086 -0.000016 -0.000565 -0.000292 8 H -0.024081 0.474344 -0.006386 0.000398 0.000960 -0.000565 9 C 0.001086 -0.006386 5.303601 0.407695 -0.049681 -0.044481 10 H -0.000016 0.000398 0.407695 0.468785 0.002274 -0.002378 11 H -0.000565 0.000960 -0.049681 0.002274 0.474345 -0.024081 12 H -0.000292 -0.000565 -0.044481 -0.002378 -0.024081 0.471764 13 C -0.010560 -0.021005 0.438566 -0.042409 0.397068 0.387628 14 C 0.000187 0.000461 0.438388 -0.042395 0.000561 0.003382 15 H 0.000000 -0.000011 -0.044483 -0.002382 -0.000042 -0.000062 16 H -0.000011 -0.000005 -0.049708 0.002275 0.001850 -0.000042 13 14 15 16 1 C -0.055804 -0.055790 0.001085 -0.006373 2 H 0.000217 0.000220 -0.000016 0.000396 3 H 0.000459 -0.020978 -0.000562 0.000956 4 H 0.000187 -0.010556 -0.000291 -0.000562 5 C -0.018453 0.093501 -0.010555 -0.020980 6 C 0.093170 -0.018453 0.000187 0.000459 7 H -0.010560 0.000187 0.000000 -0.000011 8 H -0.021005 0.000461 -0.000011 -0.000005 9 C 0.438566 0.438388 -0.044483 -0.049708 10 H -0.042409 -0.042395 -0.002382 0.002275 11 H 0.397068 0.000561 -0.000042 0.001850 12 H 0.387628 0.003382 -0.000062 -0.000042 13 C 5.373165 -0.112728 0.003383 0.000556 14 C -0.112728 5.372905 0.387624 0.397053 15 H 0.003383 0.387624 0.471812 -0.024095 16 H 0.000556 0.397053 -0.024095 0.474423 Mulliken charges: 1 1 C -0.225018 2 H 0.207321 3 H 0.223804 4 H 0.218410 5 C -0.433380 6 C -0.433440 7 H 0.218442 8 H 0.223861 9 C -0.225018 10 H 0.207323 11 H 0.223862 12 H 0.218441 13 C -0.433441 14 C -0.433381 15 H 0.218408 16 H 0.223805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017697 5 C 0.008834 6 C 0.008864 9 C -0.017695 13 C 0.008862 14 C 0.008832 Electronic spatial extent (au): = 569.9415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3781 YY= -35.6384 ZZ= -36.8767 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4137 YY= 3.3260 ZZ= 2.0877 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0066 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0066 XXZ= -0.0004 XZZ= -0.0001 YZZ= -0.0005 YYZ= 0.0001 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6619 YYYY= -308.3068 ZZZZ= -86.4858 XXXY= 0.0003 XXXZ= -13.2327 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -2.6493 ZZZY= 0.0000 XXYY= -111.5100 XXZZ= -73.4609 YYZZ= -68.8249 XXYZ= 0.0000 YYXZ= -4.0256 ZZXY= 0.0000 N-N= 2.317498500861D+02 E-N=-1.001839761058D+03 KE= 2.312259307129D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FTS|RHF|3-21G|C6H10|KR411|22-Oct-2013 |0||# opt=(ts,modredundant) hf/3-21g geom=connectivity||Title Card Req uired||0,1|C,-1.4057208349,0.0004837244,-0.309409149|H,-1.7747396322,0 .0007161503,-1.3200086815|H,-0.8534628681,-1.2786350843,1.2983586665|H ,-1.296624012,-2.1253765123,-0.2286172389|C,-0.983024736,-1.206107564, 0.2344001656|C,-0.9821541651,1.2066061495,0.2345678325|H,-1.2946827733 ,2.1262526869,-0.228401402|H,-0.8516991913,1.2789408342,1.2984000029|C ,1.405861568,-0.0005081442,0.3093259069|H,1.7749316438,-0.0005547273,1 .3199061072|H,0.8526964478,1.2783838232,-1.2984385337|H,1.29632139,2.1 253355493,0.2283760591|C,0.9831276545,1.2059245609,-0.2346124357|C,0.9 82307655,-1.206794518,-0.2344924139|H,1.2952831997,-2.126285994,0.2285 069221|H,0.8526696541,-1.2792229346,-1.2984478082||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6193223|RMSD=3.222e-009|RMSF=2.466e-005|Dipole =0.0000061,0.0002902,0.0000025|Quadrupole=-4.0901452,2.4728147,1.61733 05,0.0022842,1.3775851,-0.000473|PG=C01 [X(C6H10)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 13:26:18 2013.